OFR

prop-2-en-1-yl (5S)-1-ethyl-7-methyl-5-(4-methylphenyl)-2,4-dioxo-1,2,3,4,5,8-hexahydropyrido[2,3-d]pyrimidine-6-carboxylate

Created: 2022-04-28
Last modified:  2022-08-24

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Chemical Details

Formal Charge0
Atom Count51
Chiral Atom Count1
Bond Count53
Aromatic Bond Count6
2D diagram of OFR
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Chemical Component Summary

Nameprop-2-en-1-yl (5S)-1-ethyl-7-methyl-5-(4-methylphenyl)-2,4-dioxo-1,2,3,4,5,8-hexahydropyrido[2,3-d]pyrimidine-6-carboxylate
Systematic Name (OpenEye OEToolkits)prop-2-enyl (5~{S})-1-ethyl-7-methyl-5-(4-methylphenyl)-2,4-bis(oxidanylidene)-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylate
FormulaC21 H23 N3 O4
Molecular Weight381.425
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=C(OCC=C)C1=C(C)NC2=C(C1c1ccc(C)cc1)C(=O)NC(=O)N2CC
SMILESCACTVS3.385CCN1C(=O)NC(=O)C2=C1NC(=C([CH]2c3ccc(C)cc3)C(=O)OCC=C)C
SMILESOpenEye OEToolkits2.0.7CCN1C2=C(C(C(=C(N2)C)C(=O)OCC=C)c3ccc(cc3)C)C(=O)NC1=O
Canonical SMILESCACTVS3.385 CCN1C(=O)NC(=O)C2=C1NC(=C([C@H]2c3ccc(C)cc3)C(=O)OCC=C)C
Canonical SMILESOpenEye OEToolkits2.0.7 CCN1C2=C([C@@H](C(=C(N2)C)C(=O)OCC=C)c3ccc(cc3)C)C(=O)NC1=O
InChIInChI1.03 InChI=1S/C21H23N3O4/c1-5-11-28-20(26)15-13(4)22-18-17(19(25)23-21(27)24(18)6-2)16(15)14-9-7-12(3)8-10-14/h5,7-10,16,22H,1,6,11H2,2-4H3,(H,23,25,27)/t16-/m1/s1
InChIKeyInChI1.03 WWSMMSQOAGMCFL-MRXNPFEDSA-N

Related Resource References

Resource NameReference
PubChem 164885968