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ZINC00935702 2-[(3-chloro-2-methylphenyl)amino]-3H-pyrimidin-4-one,Can

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摘 要:ZINC00935702 2-[(3-chloro-2-methylphenyl)amino]-3H-pyrimidin-4-one,Canonical SMILES: CC1=C(C=CC=C1Cl)NC2=NC=CC(=O)N2,InChI: InChI=1/C11H10ClN3O/c1-7-8(12)3-2-4-9(7)14-11-13-6-5-10(16)15-11/h2-6H,,1H3,(H2,13,14,15,16)/f/h14-15H,Molecular Weight235.669
[Synonyms]
ZINC00935702
[Structure]
ZINC00935702 2-[(3-chloro-2-methylphenyl)amino]-3H-pyrimidin-4-one,Can

[ Properties Computed from Structure]
Molecular Weight235.6696 [g/mol]
Molecular FormulaC11H10ClN3O
XLogP1.6
H-Bond Donor2
H-Bond Acceptor3
Rotatable Bond Count2
Tautomer Count6
Exact Mass235.05124
MonoIsotopic Mass235.05124
Topological Polar Surface Area53.5
Heavy Atom Count16
Formal Charge0
Complexity340
Isotope Atom Count0
Defined Atom StereoCenter Count0
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: 2-[(3-chloro-2-methylphenyl)amino]-3H-pyrimidin-4-one
Canonical SMILES: CC1=C(C=CC=C1Cl)NC2=NC=CC(=O)N2
InChI: InChI=1/C11H10ClN3O/c1-7-8(12)3-2-4-9(7)14-11-13-6-5-10(16)15-11/h2-6H,
1H3,(H2,13,14,15,16)/f/h14-15H

 
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