4MH

2-(butylamino)-4-[(trans-4-hydroxycyclohexyl)amino]-N-(4-sulfamoylbenzyl)pyrimidine-5-carboxamide

Created: 2013-09-10
Last modified:  2014-05-21

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Chemical Details

Formal Charge0
Atom Count65
Chiral Atom Count0
Bond Count67
Aromatic Bond Count12
2D diagram of 4MH
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Chemical Component Summary

Name2-(butylamino)-4-[(trans-4-hydroxycyclohexyl)amino]-N-(4-sulfamoylbenzyl)pyrimidine-5-carboxamide
Systematic Name (OpenEye OEToolkits)2-(butylamino)-4-[(4-oxidanylcyclohexyl)amino]-N-[(4-sulfamoylphenyl)methyl]pyrimidine-5-carboxamide
FormulaC22 H32 N6 O4 S
Molecular Weight476.592
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=S(=O)(N)c1ccc(cc1)CNC(=O)c2cnc(nc2NC3CCC(O)CC3)NCCCC
SMILESCACTVS3.385CCCCNc1ncc(C(=O)NCc2ccc(cc2)[S](N)(=O)=O)c(N[CH]3CC[CH](O)CC3)n1
SMILESOpenEye OEToolkits1.7.6CCCCNc1ncc(c(n1)NC2CCC(CC2)O)C(=O)NCc3ccc(cc3)S(=O)(=O)N
Canonical SMILESCACTVS3.385 CCCCNc1ncc(C(=O)NCc2ccc(cc2)[S](N)(=O)=O)c(N[C@@H]3CC[C@@H](O)CC3)n1
Canonical SMILESOpenEye OEToolkits1.7.6 CCCCNc1ncc(c(n1)NC2CCC(CC2)O)C(=O)NCc3ccc(cc3)S(=O)(=O)N
InChIInChI1.03 InChI=1S/C22H32N6O4S/c1-2-3-12-24-22-26-14-19(20(28-22)27-16-6-8-17(29)9-7-16)21(30)25-13-15-4-10-18(11-5-15)33(23,31)32/h4-5,10-11,14,16-17,29H,2-3,6-9,12-13H2,1H3,(H,25,30)(H2,23,31,32)(H2,24,26,27,28)/t16-,17-
InChIKeyInChI1.03 CQFHCAGCNILQLR-QAQDUYKDSA-N