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942

Summary
Name:N-[6-azanyl-1-butyl-2,4-bis(oxidanylidene)pyrimidin-5-yl]-N-methyl-benzamide
Formula:C16 H20 N4 O3
Formal charge:0
Formula weight:316.355 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs12.01N-(6-amino-1-butyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-N-methylbenzamide
OpenEye OEToolkits1.9.2N-[6-azanyl-1-butyl-2,4-bis(oxidanylidene)pyrimidin-5-yl]-N-methyl-benzamide

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C(c1ccccc1)N(C2=C(N)N(C(=O)NC2=O)CCCC)C
InChIInChI1.03InChI=1S/C16H20N4O3/c1-3-4-10-20-13(17)12(14(21)18-16(20)23)19(2)15(22)11-8-6-5-7-9-11/h5-9H,3-4,10,17H2,1-2H3,(H,18,21,23)
InChIKeyInChI1.03DXPUKFZNLUENQV-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385CCCCN1C(=O)NC(=O)C(=C1N)N(C)C(=O)c2ccccc2
SMILESCACTVS3.385CCCCN1C(=O)NC(=O)C(=C1N)N(C)C(=O)c2ccccc2
SMILES_CANONICALOpenEye OEToolkits1.9.2CCCCN1C(=C(C(=O)NC1=O)N(C)C(=O)c2ccccc2)N
SMILESOpenEye OEToolkits1.9.2CCCCN1C(=C(C(=O)NC1=O)N(C)C(=O)c2ccccc2)N

221051

PDB entries from 2024-06-12

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