2UQ

N-benzyl-2-[(Z)-iminomethyl]pyrimidine-5-carboxamide

Created:	2014-05-08
Last modified:	2024-09-27

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2 entries where 2UQ is covalently linked to polymer or other heterogen groups

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Chemical Details
Formal Charge	0
Atom Count	30
Chiral Atom Count	0
Bond Count	31
Aromatic Bond Count	12

2D diagram of 2UQ

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Chemical Component Summary
Name	N-benzyl-2-[(Z)-iminomethyl]pyrimidine-5-carboxamide
Systematic Name (OpenEye OEToolkits)	2-(iminomethyl)-N-(phenylmethyl)pyrimidine-5-carboxamide
Formula	C₁₃ H₁₂ N₄ O
Molecular Weight	240.261
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(c1cnc(nc1)C=[N@H])NCc2ccccc2
SMILES	CACTVS	3.385	N=Cc1ncc(cn1)C(=O)NCc2ccccc2
SMILES	OpenEye OEToolkits	1.9.2	c1ccc(cc1)CNC(=O)c2cnc(nc2)C=N
Canonical SMILES	CACTVS	3.385	N=Cc1ncc(cn1)C(=O)NCc2ccccc2
Canonical SMILES	OpenEye OEToolkits	1.9.2	[H]/N=C/c1ncc(cn1)C(=O)NCc2ccccc2
InChI	InChI	1.03	InChI=1S/C13H12N4O/c14-6-12-15-8-11(9-16-12)13(18)17-7-10-4-2-1-3-5-10/h1-6,8-9,14H,7H2,(H,17,18)/b14-6+
InChIKey	InChI	1.03	LOHVEJATQLMRBB-MKMNVTDBSA-N

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