2-[2-(3,4-difluorophenyl)-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetic acid

C13H10F2N2O3 — CID 135970714

IUPAC2-[2-(3,4-difluorophenyl)-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetic acid
SMILESCc1nc(-c2ccc(F)c(F)c2)[nH]c(=O)c1CC(=O)O
InChIInChI=1S/C13H10F2N2O3/c1-6-8(5-11(18)19)13(20)17-12(16-6)7-2-3-9(14)10(15)4-7/h2-4H,5H2,1H3,(H,18,19)(H,16,17,20)
InChIKeyVJUOCCWOZGVSPK-UHFFFAOYSA-N
MW280.23 g/mol
LogP1.65
Rot. Bonds3

About 2-[2-(3,4-difluorophenyl)-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetic acid

2-[2-(3,4-difluorophenyl)-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetic acid (PubChem CID 135970714) has the molecular formula C13H10F2N2O3 and a molecular weight of 280.23 g/mol. Its IUPAC name is 2-[2-(3,4-difluorophenyl)-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[2-(3,4-difluorophenyl)-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetic acid
PubChem CID135970714
Molecular FormulaC13H10F2N2O3
Molecular Weight280.23 g/mol
Exact Mass280.07
IUPAC Name2-[2-(3,4-difluorophenyl)-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetic acid
SMILESCc1nc(-c2ccc(F)c(F)c2)[nH]c(=O)c1CC(=O)O
InChIInChI=1S/C13H10F2N2O3/c1-6-8(5-11(18)19)13(20)17-12(16-6)7-2-3-9(14)10(15)4-7/h2-4H,5H2,1H3,(H,18,19)(H,16,17,20)
InChIKeyVJUOCCWOZGVSPK-UHFFFAOYSA-N
XLogP1.65
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.23
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-(3-bromo-4-methoxyphenyl)-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetic acid
CID 136827159
3-[2-(4-fluorophenyl)-4-methyl-6-oxo-1H-pyrimidin-5-yl]propanoic acid
CID 135973653
2-(4-methyl-6-oxo-2-thiophen-2-yl-1H-pyrimidin-5-yl)acetic acid
CID 135970682
3-[2-(3-hydroxyphenyl)-4-methyl-6-oxo-1H-pyrimidin-5-yl]propanoic acid
CID 136889147
2-(3,4-difluorophenyl)-4-hydroxy-1H-pyrimidin-6-one
CID 63613424
2-[2-[(4-fluorophenyl)sulfonylamino]-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetic acid
CID 136743719
methyl 2-(3,4-difluorophenyl)-5-methyl-1H-imidazole-4-carboxylate
CID 54965673
5-bromo-2-(4-fluoro-3-methylphenyl)-4-hydroxy-1H-pyrimidin-6-one
CID 66285156
2-(4-fluoro-3-methoxyphenyl)-4,5-dimethyl-1H-pyrimidin-6-one
CID 136938664
2-[1-[[4-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-2-fluorophenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
CID 122198045
2-(4-bromo-3-methylphenyl)-4-methyl-6-oxo-1H-pyrimidine-5-carboxylic acid
CID 136791147
2-(3,4-difluorophenyl)-6-propanoyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135479168

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4-difluorophenyl)-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetic acid?
The IUPAC name of 2-[2-(3,4-difluorophenyl)-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetic acid (CID 135970714) is 2-[2-(3,4-difluorophenyl)-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetic acid.
What is the SMILES notation for 2-[2-(3,4-difluorophenyl)-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetic acid?
The canonical SMILES for 2-[2-(3,4-difluorophenyl)-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetic acid is Cc1nc(-c2ccc(F)c(F)c2)[nH]c(=O)c1CC(=O)O.
What is the InChIKey of 2-[2-(3,4-difluorophenyl)-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetic acid?
The InChIKey is VJUOCCWOZGVSPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F2N2O3/c1-6-8(5-11(18)19)13(20)17-12(16-6)7-2-3-9(14)10(15)4-7/h2-4H,5H2,1H3,(H,18,19)(H,16,17,20).
What are the key properties of 2-[2-(3,4-difluorophenyl)-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetic acid?
2-[2-(3,4-difluorophenyl)-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetic acid has a molecular weight of 280.23 g/mol, XLogP of 1.65, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,4-difluorophenyl)-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetic acid is sourced from PubChem (CID 135970714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).