methyl 2-(4-chlorophenyl)-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylate

C12H9ClN2O4 — CID 135435179

IUPACmethyl 2-(4-chlorophenyl)-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylate
SMILESCOC(=O)c1nc(-c2ccc(Cl)cc2)[nH]c(=O)c1O
InChIInChI=1S/C12H9ClN2O4/c1-19-12(18)8-9(16)11(17)15-10(14-8)6-2-4-7(13)5-3-6/h2-5,16H,1H3,(H,14,15,17)
InChIKeyMHARIBGZGXOTCI-UHFFFAOYSA-N
MW280.67 g/mol
LogP1.58
Rot. Bonds2

About methyl 2-(4-chlorophenyl)-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylate

methyl 2-(4-chlorophenyl)-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylate (PubChem CID 135435179) has the molecular formula C12H9ClN2O4 and a molecular weight of 280.67 g/mol. Its IUPAC name is methyl 2-(4-chlorophenyl)-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-(4-chlorophenyl)-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylate
PubChem CID135435179
Molecular FormulaC12H9ClN2O4
Molecular Weight280.67 g/mol
Exact Mass280.03
IUPAC Namemethyl 2-(4-chlorophenyl)-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylate
SMILESCOC(=O)c1nc(-c2ccc(Cl)cc2)[nH]c(=O)c1O
InChIInChI=1S/C12H9ClN2O4/c1-19-12(18)8-9(16)11(17)15-10(14-8)6-2-4-7(13)5-3-6/h2-5,16H,1H3,(H,14,15,17)
InChIKeyMHARIBGZGXOTCI-UHFFFAOYSA-N
XLogP1.58
TPSA92.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.67
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-Hydroxy-6-oxo-2-phenyl-3,6-dihydropyrimidine-4-carboxylic acid
CID 135406878
2-(4-Chlorophenyl)-5,6-dihydroxypyrimidine-4-carboxylic acid
CID 135434387
Methyl 5-hydroxy-6-oxo-2-phenyl-3,6-dihydropyrimidine-4-carboxylate
CID 135483599
Methyl 2-benzyl-5,6-dihydroxypyrimidine-4-carboxylate
CID 135466449
Methyl 2-(4-fluorophenyl)-5,6-dihydroxypyrimidine-4-carboxylate
CID 136098690
methyl 5-hydroxy-6-oxo-2-(4-phenylphenyl)-1H-pyrimidine-4-carboxylate
CID 168293092
5-butyl-2-(4-chlorophenyl)-4-(methoxymethyl)-1H-pyrimidin-6-one
CID 135418965
methyl 2-[(3,4-dichlorophenyl)methyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylate
CID 135928512
5,6-Dihydroxy-2-(p-tolyl)pyrimidine-4-carboxylic acid
CID 135434386
2-[(4-Chlorophenyl)methyl]-5,6-dihydroxy-pyrimidine-4-carboxylic acid
CID 137314859
2-(3-Chloro-4-methyl-phenyl)-5,6-dihydroxy-pyrimidine-4-carboxylic acid
CID 137314863
methyl 2-[(2,4-dichlorophenyl)methyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylate
CID 168279151

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-chlorophenyl)-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylate?
The IUPAC name of methyl 2-(4-chlorophenyl)-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylate (CID 135435179) is methyl 2-(4-chlorophenyl)-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylate.
What is the SMILES notation for methyl 2-(4-chlorophenyl)-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylate?
The canonical SMILES for methyl 2-(4-chlorophenyl)-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylate is COC(=O)c1nc(-c2ccc(Cl)cc2)[nH]c(=O)c1O.
What is the InChIKey of methyl 2-(4-chlorophenyl)-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylate?
The InChIKey is MHARIBGZGXOTCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClN2O4/c1-19-12(18)8-9(16)11(17)15-10(14-8)6-2-4-7(13)5-3-6/h2-5,16H,1H3,(H,14,15,17).
What are the key properties of methyl 2-(4-chlorophenyl)-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylate?
methyl 2-(4-chlorophenyl)-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylate has a molecular weight of 280.67 g/mol, XLogP of 1.58, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-chlorophenyl)-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylate is sourced from PubChem (CID 135435179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).