4-(4-fluoro-3-methylphenyl)-2-oxo-1H-pyrimidine-6-carboxylic acid

C12H9FN2O3 — CID 28799425

IUPAC4-(4-fluoro-3-methylphenyl)-2-oxo-1H-pyrimidine-6-carboxylic acid
SMILESCc1cc(-c2cc(C(=O)O)[nH]c(=O)n2)ccc1F
InChIInChI=1S/C12H9FN2O3/c1-6-4-7(2-3-8(6)13)9-5-10(11(16)17)15-12(18)14-9/h2-5H,1H3,(H,16,17)(H,14,15,18)
InChIKeyNCNDJZPQQAVZPL-UHFFFAOYSA-N
MW248.21 g/mol
LogP1.58
Rot. Bonds2

About 4-(4-fluoro-3-methylphenyl)-2-oxo-1H-pyrimidine-6-carboxylic acid

4-(4-fluoro-3-methylphenyl)-2-oxo-1H-pyrimidine-6-carboxylic acid (PubChem CID 28799425) has the molecular formula C12H9FN2O3 and a molecular weight of 248.21 g/mol. Its IUPAC name is 4-(4-fluoro-3-methylphenyl)-2-oxo-1H-pyrimidine-6-carboxylic acid.

Molecular Properties

Compound Name4-(4-fluoro-3-methylphenyl)-2-oxo-1H-pyrimidine-6-carboxylic acid
PubChem CID28799425
Molecular FormulaC12H9FN2O3
Molecular Weight248.21 g/mol
Exact Mass248.06
IUPAC Name4-(4-fluoro-3-methylphenyl)-2-oxo-1H-pyrimidine-6-carboxylic acid
SMILESCc1cc(-c2cc(C(=O)O)[nH]c(=O)n2)ccc1F
InChIInChI=1S/C12H9FN2O3/c1-6-4-7(2-3-8(6)13)9-5-10(11(16)17)15-12(18)14-9/h2-5H,1H3,(H,16,17)(H,14,15,18)
InChIKeyNCNDJZPQQAVZPL-UHFFFAOYSA-N
XLogP1.58
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.21
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(4-fluoro-3-methylphenyl)-2-oxo-1H-pyrimidine-6-carboxylic acid?
The IUPAC name of 4-(4-fluoro-3-methylphenyl)-2-oxo-1H-pyrimidine-6-carboxylic acid (CID 28799425) is 4-(4-fluoro-3-methylphenyl)-2-oxo-1H-pyrimidine-6-carboxylic acid.
What is the SMILES notation for 4-(4-fluoro-3-methylphenyl)-2-oxo-1H-pyrimidine-6-carboxylic acid?
The canonical SMILES for 4-(4-fluoro-3-methylphenyl)-2-oxo-1H-pyrimidine-6-carboxylic acid is Cc1cc(-c2cc(C(=O)O)[nH]c(=O)n2)ccc1F.
What is the InChIKey of 4-(4-fluoro-3-methylphenyl)-2-oxo-1H-pyrimidine-6-carboxylic acid?
The InChIKey is NCNDJZPQQAVZPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9FN2O3/c1-6-4-7(2-3-8(6)13)9-5-10(11(16)17)15-12(18)14-9/h2-5H,1H3,(H,16,17)(H,14,15,18).
What are the key properties of 4-(4-fluoro-3-methylphenyl)-2-oxo-1H-pyrimidine-6-carboxylic acid?
4-(4-fluoro-3-methylphenyl)-2-oxo-1H-pyrimidine-6-carboxylic acid has a molecular weight of 248.21 g/mol, XLogP of 1.58, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluoro-3-methylphenyl)-2-oxo-1H-pyrimidine-6-carboxylic acid is sourced from PubChem (CID 28799425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).