2-[2-(3-fluorophenyl)-6-oxo-1H-pyrimidin-5-yl]acetic acid

C12H9FN2O3 — CID 46948710

IUPAC2-[2-(3-fluorophenyl)-6-oxo-1H-pyrimidin-5-yl]acetic acid
SMILESO=C(O)Cc1cnc(-c2cccc(F)c2)[nH]c1=O
InChIInChI=1S/C12H9FN2O3/c13-9-3-1-2-7(4-9)11-14-6-8(5-10(16)17)12(18)15-11/h1-4,6H,5H2,(H,16,17)(H,14,15,18)
InChIKeyWJWQUGVMBMNRQU-UHFFFAOYSA-N
MW248.21 g/mol
LogP1.20
Rot. Bonds3

About 2-[2-(3-fluorophenyl)-6-oxo-1H-pyrimidin-5-yl]acetic acid

2-[2-(3-fluorophenyl)-6-oxo-1H-pyrimidin-5-yl]acetic acid (PubChem CID 46948710) has the molecular formula C12H9FN2O3 and a molecular weight of 248.21 g/mol. Its IUPAC name is 2-[2-(3-fluorophenyl)-6-oxo-1H-pyrimidin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[2-(3-fluorophenyl)-6-oxo-1H-pyrimidin-5-yl]acetic acid
PubChem CID46948710
Molecular FormulaC12H9FN2O3
Molecular Weight248.21 g/mol
Exact Mass248.06
IUPAC Name2-[2-(3-fluorophenyl)-6-oxo-1H-pyrimidin-5-yl]acetic acid
SMILESO=C(O)Cc1cnc(-c2cccc(F)c2)[nH]c1=O
InChIInChI=1S/C12H9FN2O3/c13-9-3-1-2-7(4-9)11-14-6-8(5-10(16)17)12(18)15-11/h1-4,6H,5H2,(H,16,17)(H,14,15,18)
InChIKeyWJWQUGVMBMNRQU-UHFFFAOYSA-N
XLogP1.20
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.21
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-fluorophenyl)-5-hydroxypyrimidin-4(3H)-one
CID 73507091
2-(3-fluorophenyl)-5-hydroxy-1H-pyrimidin-6-one
CID 118714566
2-(2-fluorophenyl)-5-hydroxy-1H-pyrimidin-6-one
CID 118714567
1,6-Dihydro-6-oxo-2-phenyl-5-pyrimidinecarboxylic acid
CID 817776
2-(2-fluorophenyl)-6-oxo-1H-pyrimidine-5-carboxylic acid
CID 12535837
4(1H)-Pyrimidinone, 5-fluoro-2-phenyl-
CID 817367
2-(4-Fluorophenyl)-6-oxo-1,6-dihydropyrimidine-5-carboxylic acid
CID 28665110
ethyl 2-[6-oxo-2-phenyl-4-(trifluoromethyl)-1H-pyrimidin-5-yl]acetate
CID 136328934
(4-Hydroxy-6-methyl-2-phenyl-pyrimidin-5-yl)-acetic acid
CID 135436001
2-Phenyl-5-(prop-2-en-1-yl)pyrimidin-4(3h)-one
CID 259158
Ethyl 2-(4-hydroxy-2-phenylpyrimidin-5-yl)acetate
CID 129840497
2-(4'Fluorophenyl)-5-methyl-4-pyrimidinone
CID 18784500

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-fluorophenyl)-6-oxo-1H-pyrimidin-5-yl]acetic acid?
The IUPAC name of 2-[2-(3-fluorophenyl)-6-oxo-1H-pyrimidin-5-yl]acetic acid (CID 46948710) is 2-[2-(3-fluorophenyl)-6-oxo-1H-pyrimidin-5-yl]acetic acid.
What is the SMILES notation for 2-[2-(3-fluorophenyl)-6-oxo-1H-pyrimidin-5-yl]acetic acid?
The canonical SMILES for 2-[2-(3-fluorophenyl)-6-oxo-1H-pyrimidin-5-yl]acetic acid is O=C(O)Cc1cnc(-c2cccc(F)c2)[nH]c1=O.
What is the InChIKey of 2-[2-(3-fluorophenyl)-6-oxo-1H-pyrimidin-5-yl]acetic acid?
The InChIKey is WJWQUGVMBMNRQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9FN2O3/c13-9-3-1-2-7(4-9)11-14-6-8(5-10(16)17)12(18)15-11/h1-4,6H,5H2,(H,16,17)(H,14,15,18).
What are the key properties of 2-[2-(3-fluorophenyl)-6-oxo-1H-pyrimidin-5-yl]acetic acid?
2-[2-(3-fluorophenyl)-6-oxo-1H-pyrimidin-5-yl]acetic acid has a molecular weight of 248.21 g/mol, XLogP of 1.20, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-fluorophenyl)-6-oxo-1H-pyrimidin-5-yl]acetic acid is sourced from PubChem (CID 46948710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).