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Summary
Name:2-(dimethylamino)ethyl 5-(2-azanyl-6-chloranyl-pyrimidin-4-yl)-2-methyl-4-(phenylmethyl)pyrazole-3-carboxylate
Formula:C20 H23 Cl N6 O2
Formal charge:0
Formula weight:414.889 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
OpenEye OEToolkits2.0.72-(dimethylamino)ethyl 5-(2-azanyl-6-chloranyl-pyrimidin-4-yl)-2-methyl-4-(phenylmethyl)pyrazole-3-carboxylate

Chemical Descriptors

TypeProgramVersionDescriptor
InChIInChI1.06InChI=1S/C20H23ClN6O2/c1-26(2)9-10-29-19(28)18-14(11-13-7-5-4-6-8-13)17(25-27(18)3)15-12-16(21)24-20(22)23-15/h4-8,12H,9-11H2,1-3H3,(H2,22,23,24)
InChIKeyInChI1.06DNOCFTKJMRTNST-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385CN(C)CCOC(=O)c1n(C)nc(c1Cc2ccccc2)c3cc(Cl)nc(N)n3
SMILESCACTVS3.385CN(C)CCOC(=O)c1n(C)nc(c1Cc2ccccc2)c3cc(Cl)nc(N)n3
SMILES_CANONICALOpenEye OEToolkits2.0.7Cn1c(c(c(n1)c2cc(nc(n2)N)Cl)Cc3ccccc3)C(=O)OCCN(C)C
SMILESOpenEye OEToolkits2.0.7Cn1c(c(c(n1)c2cc(nc(n2)N)Cl)Cc3ccccc3)C(=O)OCCN(C)C

222415

数据于2024-07-10公开中

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