I2Z

6-amino-1-benzyl-5-(methylamino)pyrimidine-2,4(1H,3H)-dione

Created:2022-02-09
Last modified:  2022-08-22

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Chemical Details

Formal Charge0
Atom Count34
Chiral Atom Count2
Bond Count35
Aromatic Bond Count6
2D diagram of I2Z

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Chemical Component Summary

Name6-amino-1-benzyl-5-(methylamino)pyrimidine-2,4(1H,3H)-dione
Systematic Name (OpenEye OEToolkits)(5~{R})-6-azanyl-5-(methylamino)-1-(phenylmethyl)-1,3-diazinane-2,4-dione
FormulaC12 H16 N4 O2
Molecular Weight248.281
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESCACTVS3.385CN[CH]1[CH](N)N(Cc2ccccc2)C(=O)NC1=O
SMILESOpenEye OEToolkits2.0.7CNC1C(N(C(=O)NC1=O)Cc2ccccc2)N
Canonical SMILESCACTVS3.385 CN[C@@H]1[C@@H](N)N(Cc2ccccc2)C(=O)NC1=O
Canonical SMILESOpenEye OEToolkits2.0.7 CN[C@@H]1C(N(C(=O)NC1=O)Cc2ccccc2)N
InChIInChI1.06 InChI=1S/C12H16N4O2/c1-14-9-10(13)16(12(18)15-11(9)17)7-8-5-3-2-4-6-8/h2-6,9-10,14H,7,13H2,1H3,(H,15,17,18)/t9-,10+/m1/s1
InChIKeyInChI1.06 ROGMXQYZAWKCLY-ZJUUUORDSA-N