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Oprea1_083453,Oprea1_386383,BAS 01510221,EU-0044107,T0518-9887, 4-(2,5

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摘 要:Oprea1_083453,Oprea1_386383,BAS 01510221,EU-0044107,T0518-9887, 4-(2,5-dimethoxyphenyl)-N-(4-methoxyphenyl)-6-methyl-2-oxo-3,,4-dihydro-1H-pyrimidine-5-carboxamide,Canonical SMILES: CC1=C(C(NC(=O)N1)C2=C(C=CC(=C2)OC)OC)C(=O)NC3=CC=C(C=C3)OC,InChI: In
[Synonyms]
Oprea1_083453
Oprea1_386383
BAS 01510221
EU-0044107
T0518-9887

[Structure]
Oprea1_083453,Oprea1_386383,BAS 01510221,EU-0044107,T0518-9887, 4-(2,5

[ Properties Computed from Structure]
Molecular Weight397.42442 [g/mol]
Molecular FormulaC21H23N3O5
XLogP1.7
H-Bond Donor3
H-Bond Acceptor5
Rotatable Bond Count6
Tautomer Count12
Exact Mass397.163771
MonoIsotopic Mass397.163771
Topological Polar Surface Area97.9
Heavy Atom Count29
Formal Charge0
Complexity630
Isotope Atom Count0
Defined Atom StereoCenter Count0
Undefined Atom StereoCenter Count1
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: 4-(2,5-dimethoxyphenyl)-N-(4-methoxyphenyl)-6-methyl-2-oxo-3,
4-dihydro-1H-pyrimidine-5-carboxamide
Canonical SMILES: CC1=C(C(NC(=O)N1)C2=C(C=CC(=C2)OC)OC)C(=O)NC3=CC=C(C=C3)OC
InChI: InChI=1/C21H23N3O5/c1-12-18(20(25)23-13-5-7-14(27-2)8-6-13)19(24-21(26)
22-12)16-11-15(28-3)9-10-17(16)29-4/h5-11,19H,1-4H3,(H,23,25)(H2,22,24,
26)/f/h22-24H

 
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