4-(3-chlorophenyl)-5-methyl-2-oxo-1H-pyrimidine-6-carboxylic acid

C12H9ClN2O3 — CID 81346343

IUPAC4-(3-chlorophenyl)-5-methyl-2-oxo-1H-pyrimidine-6-carboxylic acid
SMILESCc1c(-c2cccc(Cl)c2)nc(=O)[nH]c1C(=O)O
InChIInChI=1S/C12H9ClN2O3/c1-6-9(7-3-2-4-8(13)5-7)14-12(18)15-10(6)11(16)17/h2-5H,1H3,(H,16,17)(H,14,15,18)
InChIKeyDTIQHWWXJHFUEV-UHFFFAOYSA-N
MW264.67 g/mol
LogP2.10
Rot. Bonds2

About 4-(3-chlorophenyl)-5-methyl-2-oxo-1H-pyrimidine-6-carboxylic acid

4-(3-chlorophenyl)-5-methyl-2-oxo-1H-pyrimidine-6-carboxylic acid (PubChem CID 81346343) has the molecular formula C12H9ClN2O3 and a molecular weight of 264.67 g/mol. Its IUPAC name is 4-(3-chlorophenyl)-5-methyl-2-oxo-1H-pyrimidine-6-carboxylic acid.

Molecular Properties

Compound Name4-(3-chlorophenyl)-5-methyl-2-oxo-1H-pyrimidine-6-carboxylic acid
PubChem CID81346343
Molecular FormulaC12H9ClN2O3
Molecular Weight264.67 g/mol
Exact Mass264.03
IUPAC Name4-(3-chlorophenyl)-5-methyl-2-oxo-1H-pyrimidine-6-carboxylic acid
SMILESCc1c(-c2cccc(Cl)c2)nc(=O)[nH]c1C(=O)O
InChIInChI=1S/C12H9ClN2O3/c1-6-9(7-3-2-4-8(13)5-7)14-12(18)15-10(6)11(16)17/h2-5H,1H3,(H,16,17)(H,14,15,18)
InChIKeyDTIQHWWXJHFUEV-UHFFFAOYSA-N
XLogP2.10
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.67
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(3-chlorophenyl)-5-methyl-2-oxo-1H-pyrimidine-6-carboxylic acid?
The IUPAC name of 4-(3-chlorophenyl)-5-methyl-2-oxo-1H-pyrimidine-6-carboxylic acid (CID 81346343) is 4-(3-chlorophenyl)-5-methyl-2-oxo-1H-pyrimidine-6-carboxylic acid.
What is the SMILES notation for 4-(3-chlorophenyl)-5-methyl-2-oxo-1H-pyrimidine-6-carboxylic acid?
The canonical SMILES for 4-(3-chlorophenyl)-5-methyl-2-oxo-1H-pyrimidine-6-carboxylic acid is Cc1c(-c2cccc(Cl)c2)nc(=O)[nH]c1C(=O)O.
What is the InChIKey of 4-(3-chlorophenyl)-5-methyl-2-oxo-1H-pyrimidine-6-carboxylic acid?
The InChIKey is DTIQHWWXJHFUEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClN2O3/c1-6-9(7-3-2-4-8(13)5-7)14-12(18)15-10(6)11(16)17/h2-5H,1H3,(H,16,17)(H,14,15,18).
What are the key properties of 4-(3-chlorophenyl)-5-methyl-2-oxo-1H-pyrimidine-6-carboxylic acid?
4-(3-chlorophenyl)-5-methyl-2-oxo-1H-pyrimidine-6-carboxylic acid has a molecular weight of 264.67 g/mol, XLogP of 2.10, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chlorophenyl)-5-methyl-2-oxo-1H-pyrimidine-6-carboxylic acid is sourced from PubChem (CID 81346343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).