N,N'-bis(pyridin-3-ylmethyl)pyrimidine-4,6-dicarboxamide (CHEBI:593538)

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CHEBI:593538 - N,N'-bis(pyridin-3-ylmethyl)pyrimidine-4,6-dicarboxamide

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ChEBI Name	N,N'-bis(pyridin-3-ylmethyl)pyrimidine-4,6-dicarboxamide

ChEBI ID	CHEBI:593538

ChEBI ASCII Name	N,N'-bis(pyridin-3-ylmethyl)pyrimidine-4,6-dicarboxamide

Definition	A pyrimidinecarboxamide having the amido groups at the 4- and 6-positions and pyridin-3-ylmethyl as the amide N-substituents.

Stars	This entity has been manually annotated by the ChEBI Team.

Secondary ChEBI IDs	CHEBI:44802, CHEBI:572327

Supplier Information	ZINC000012504499

Download	Molfile XML SDF

more structures >>

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The Resolver thinks Mol

PB5 - Ideal conformer

RDKit 3D

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RDKit 3D

42 44 0 0 0 0 0 0 0 0999 V2000

-1.1980 -0.4250 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0

0.0000 -1.1430 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0

1.1980 -0.4250 0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0

-1.1520 0.9030 0.0040 N 0 0 0 0 0 0 0 0 0 0 0 0

2.5020 -1.1350 0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0

4.9390 -1.1310 0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0

6.0590 -0.1230 0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0

-2.5020 -1.1350 -0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0

-6.5880 0.3360 1.1690 C 0 0 0 0 0 0 0 0 0 0 0 0

-7.6050 1.2780 -1.1710 C 0 0 0 0 0 0 0 0 0 0 0 0

6.5810 0.3420 1.2120 C 0 0 0 0 0 0 0 0 0 0 0 0

7.6110 1.2690 1.1670 C 0 0 0 0 0 0 0 0 0 0 0 0

8.0800 1.6960 -0.0620 C 0 0 0 0 0 0 0 0 0 0 0 0

6.5820 0.3450 -1.1750 C 0 0 0 0 0 0 0 0 0 0 0 0

1.1520 0.9030 0.0190 N 0 0 0 0 0 0 0 0 0 0 0 0

0.0000 1.5410 0.0110 C 0 0 0 0 0 0 0 0 0 0 0 0

3.6520 -0.4310 0.0150 N 0 0 0 0 0 0 0 0 0 0 0 0

-3.6520 -0.4310 -0.0120 N 0 0 0 0 0 0 0 0 0 0 0 0

-4.9390 -1.1310 -0.0210 C 0 0 0 0 0 0 0 0 0 0 0 0

-6.0590 -0.1230 -0.0220 C 0 0 0 0 0 0 0 0 0 0 0 0

-7.5650 1.2220 1.1760 N 0 0 0 0 0 0 0 0 0 0 0 0

-8.0800 1.6950 0.0580 C 0 0 0 0 0 0 0 0 0 0 0 0

-6.5750 0.3520 -1.2180 C 0 0 0 0 0 0 0 0 0 0 0 0

7.5590 1.2310 -1.1800 N 0 0 0 0 0 0 0 0 0 0 0 0

-2.5330 -2.3490 -0.0150 O 0 0 0 0 0 0 0 0 0 0 0 0

2.5330 -2.3490 0.0090 O 0 0 0 0 0 0 0 0 0 0 0 0

0.0000 -2.2230 -0.0030 H 0 0 0 0 0 0 0 0 0 0 0 0

5.0130 -1.7590 0.9000 H 0 0 0 0 0 0 0 0 0 0 0 0

5.0120 -1.7530 -0.8800 H 0 0 0 0 0 0 0 0 0 0 0 0

-6.1920 -0.0290 2.1050 H 0 0 0 0 0 0 0 0 0 0 0 0

-8.0310 1.6700 -2.0830 H 0 0 0 0 0 0 0 0 0 0 0 0

6.1950 -0.0080 2.1580 H 0 0 0 0 0 0 0 0 0 0 0 0

8.0410 1.6540 2.0800 H 0 0 0 0 0 0 0 0 0 0 0 0

8.8810 2.4180 -0.1060 H 0 0 0 0 0 0 0 0 0 0 0 0

6.1810 -0.0130 -2.1120 H 0 0 0 0 0 0 0 0 0 0 0 0

0.0000 2.6210 0.0150 H 0 0 0 0 0 0 0 0 0 0 0 0

3.6270 0.5380 0.0180 H 0 0 0 0 0 0 0 0 0 0 0 0

-3.6270 0.5380 -0.0080 H 0 0 0 0 0 0 0 0 0 0 0 0

-5.0080 -1.7530 -0.9140 H 0 0 0 0 0 0 0 0 0 0 0 0

-5.0160 -1.7600 0.8660 H 0 0 0 0 0 0 0 0 0 0 0 0

-8.8820 2.4170 0.1040 H 0 0 0 0 0 0 0 0 0 0 0 0

-6.1840 0.0080 -2.1650 H 0 0 0 0 0 0 0 0 0 0 0 0

1 2 2 0

1 4 1 0

1 8 1 0

2 3 1 0

2 27 1 0

3 5 1 0

3 15 2 0

4 16 2 0

5 17 1 0

5 26 2 0

6 7 1 0

6 17 1 0

6 28 1 0

6 29 1 0

7 11 2 0

7 14 1 0

8 18 1 0

8 25 2 0

9 20 2 0

9 21 1 0

9 30 1 0

10 22 1 0

10 23 2 0

10 31 1 0

11 12 1 0

11 32 1 0

12 13 2 0

12 33 1 0

13 24 1 0

13 34 1 0

14 24 2 0

14 35 1 0

15 16 1 0

16 36 1 0

17 37 1 0

18 19 1 0

18 38 1 0

19 20 1 0

19 39 1 0

19 40 1 0

20 23 1 0

21 22 2 0

22 41 1 0

23 42 1 0

M END): 39 ms

reading 42 atoms

ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false

1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them.

Default Van der Waals type for model set to Babel

42 atoms created

ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation

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Molfile expand

Formula

C18H16N6O2

Net Charge

Average Mass

348.366

Monoisotopic Mass

348.13347

InChI

InChI=1S/C18H16N6O2/c25-17(21-10-13-3-1-5-19-8-13)15-7-16(24-12-23-15)18(26)22-11-14-4-2-6-20-9-14/h1-9,12H,10-11H2,(H,21,25)(H,22,26)

InChIKey

NHPBWKYFMTXWAA-UHFFFAOYSA-N

SMILES

N1=CC=CC(CNC(C=2C=C(N=CN2)C(NCC3=CC=CN=C3)=O)=O)=C1

ChEBI Ontology
Outgoing	N,N'-bis(pyridin-3-ylmethyl)pyrimidine-4,6-dicarboxamide (CHEBI:593538) is a pyridines (CHEBI:26421) N,N'-bis(pyridin-3-ylmethyl)pyrimidine-4,6-dicarboxamide (CHEBI:593538) is a pyrimidinecarboxamide (CHEBI:48438)

IUPAC Name

N,N'-bis(pyridin-3-ylmethyl)pyrimidine-4,6-dicarboxamide

Synonyms	Sources
N⁴,N⁶-bis[(pyridin-3-yl)methyl]pyrimidine-4,6-dicarboxamide	IUPAC
pyrimidine-4,6-dicarboxylic acid bis-[(pyridin-3-ylmethyl)-amide]	DrugBank

Manual Xrefs	Databases
DB04761	DrugBank
PB5	PDBeChem
View more database links

Last Modified

21 November 2019

CHEBI:593538 - N,N'-bis(pyridin-3-ylmethyl)pyrimidine-4,6-dicarboxamide

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