2-(3-chloro-4-methylphenyl)-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid

C12H9ClN2O4 — CID 137314863

IUPAC2-(3-chloro-4-methylphenyl)-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid
SMILESCc1ccc(-c2nc(C(=O)O)c(O)c(=O)[nH]2)cc1Cl
InChIInChI=1S/C12H9ClN2O4/c1-5-2-3-6(4-7(5)13)10-14-8(12(18)19)9(16)11(17)15-10/h2-4,16H,1H3,(H,18,19)(H,14,15,17)
InChIKeyHDWXSDRTLLEDOI-UHFFFAOYSA-N
MW280.67 g/mol
LogP1.80
Rot. Bonds2

About 2-(3-chloro-4-methylphenyl)-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid

2-(3-chloro-4-methylphenyl)-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid (PubChem CID 137314863) has the molecular formula C12H9ClN2O4 and a molecular weight of 280.67 g/mol. Its IUPAC name is 2-(3-chloro-4-methylphenyl)-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name2-(3-chloro-4-methylphenyl)-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid
PubChem CID137314863
Molecular FormulaC12H9ClN2O4
Molecular Weight280.67 g/mol
Exact Mass280.03
IUPAC Name2-(3-chloro-4-methylphenyl)-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid
SMILESCc1ccc(-c2nc(C(=O)O)c(O)c(=O)[nH]2)cc1Cl
InChIInChI=1S/C12H9ClN2O4/c1-5-2-3-6(4-7(5)13)10-14-8(12(18)19)9(16)11(17)15-10/h2-4,16H,1H3,(H,18,19)(H,14,15,17)
InChIKeyHDWXSDRTLLEDOI-UHFFFAOYSA-N
XLogP1.80
TPSA103.28 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.67
LogP ≤ 51.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-methylphenyl)-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid?
The IUPAC name of 2-(3-chloro-4-methylphenyl)-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid (CID 137314863) is 2-(3-chloro-4-methylphenyl)-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid.
What is the SMILES notation for 2-(3-chloro-4-methylphenyl)-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid?
The canonical SMILES for 2-(3-chloro-4-methylphenyl)-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid is Cc1ccc(-c2nc(C(=O)O)c(O)c(=O)[nH]2)cc1Cl.
What is the InChIKey of 2-(3-chloro-4-methylphenyl)-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid?
The InChIKey is HDWXSDRTLLEDOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClN2O4/c1-5-2-3-6(4-7(5)13)10-14-8(12(18)19)9(16)11(17)15-10/h2-4,16H,1H3,(H,18,19)(H,14,15,17).
What are the key properties of 2-(3-chloro-4-methylphenyl)-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid?
2-(3-chloro-4-methylphenyl)-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid has a molecular weight of 280.67 g/mol, XLogP of 1.80, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-methylphenyl)-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid is sourced from PubChem (CID 137314863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).