2-(4-chlorophenyl)-5-methoxy-6-oxo-1H-pyrimidine-4-carboxylic acid

C12H9ClN2O4 — CID 135435180

IUPAC2-(4-chlorophenyl)-5-methoxy-6-oxo-1H-pyrimidine-4-carboxylic acid
SMILESCOc1c(C(=O)O)nc(-c2ccc(Cl)cc2)[nH]c1=O
InChIInChI=1S/C12H9ClN2O4/c1-19-9-8(12(17)18)14-10(15-11(9)16)6-2-4-7(13)5-3-6/h2-5H,1H3,(H,17,18)(H,14,15,16)
InChIKeyIXYIAHYFFVLMEG-UHFFFAOYSA-N
MW280.67 g/mol
LogP1.80
Rot. Bonds3

About 2-(4-chlorophenyl)-5-methoxy-6-oxo-1H-pyrimidine-4-carboxylic acid

2-(4-chlorophenyl)-5-methoxy-6-oxo-1H-pyrimidine-4-carboxylic acid (PubChem CID 135435180) has the molecular formula C12H9ClN2O4 and a molecular weight of 280.67 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-5-methoxy-6-oxo-1H-pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name2-(4-chlorophenyl)-5-methoxy-6-oxo-1H-pyrimidine-4-carboxylic acid
PubChem CID135435180
Molecular FormulaC12H9ClN2O4
Molecular Weight280.67 g/mol
Exact Mass280.03
IUPAC Name2-(4-chlorophenyl)-5-methoxy-6-oxo-1H-pyrimidine-4-carboxylic acid
SMILESCOc1c(C(=O)O)nc(-c2ccc(Cl)cc2)[nH]c1=O
InChIInChI=1S/C12H9ClN2O4/c1-19-9-8(12(17)18)14-10(15-11(9)16)6-2-4-7(13)5-3-6/h2-5H,1H3,(H,17,18)(H,14,15,16)
InChIKeyIXYIAHYFFVLMEG-UHFFFAOYSA-N
XLogP1.80
TPSA92.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.67
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3,4-Dichlorobenzyl)-5,6-Dihydroxypyrimidine-4-Carboxylic Acid
CID 135566479
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-(4-fluorophenyl)-5,6-dihydroxypyrimidine-4-carboxylate
CID 136098690
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
2-[(2,4-dichlorophenyl)methyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid
CID 168291350
5,6-Dihydroxy-2-(m-tolyl)pyrimidine-4-carboxylic acid
CID 135434358

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-5-methoxy-6-oxo-1H-pyrimidine-4-carboxylic acid?
The IUPAC name of 2-(4-chlorophenyl)-5-methoxy-6-oxo-1H-pyrimidine-4-carboxylic acid (CID 135435180) is 2-(4-chlorophenyl)-5-methoxy-6-oxo-1H-pyrimidine-4-carboxylic acid.
What is the SMILES notation for 2-(4-chlorophenyl)-5-methoxy-6-oxo-1H-pyrimidine-4-carboxylic acid?
The canonical SMILES for 2-(4-chlorophenyl)-5-methoxy-6-oxo-1H-pyrimidine-4-carboxylic acid is COc1c(C(=O)O)nc(-c2ccc(Cl)cc2)[nH]c1=O.
What is the InChIKey of 2-(4-chlorophenyl)-5-methoxy-6-oxo-1H-pyrimidine-4-carboxylic acid?
The InChIKey is IXYIAHYFFVLMEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClN2O4/c1-19-9-8(12(17)18)14-10(15-11(9)16)6-2-4-7(13)5-3-6/h2-5H,1H3,(H,17,18)(H,14,15,16).
What are the key properties of 2-(4-chlorophenyl)-5-methoxy-6-oxo-1H-pyrimidine-4-carboxylic acid?
2-(4-chlorophenyl)-5-methoxy-6-oxo-1H-pyrimidine-4-carboxylic acid has a molecular weight of 280.67 g/mol, XLogP of 1.80, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-5-methoxy-6-oxo-1H-pyrimidine-4-carboxylic acid is sourced from PubChem (CID 135435180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).