2-(3,4-difluorophenyl)-6-oxo-1H-pyrimidine-5-carboxylic acid

C11H6F2N2O3 — CID 56829004

IUPAC2-(3,4-difluorophenyl)-6-oxo-1H-pyrimidine-5-carboxylic acid
SMILESO=C(O)c1cnc(-c2ccc(F)c(F)c2)[nH]c1=O
InChIInChI=1S/C11H6F2N2O3/c12-7-2-1-5(3-8(7)13)9-14-4-6(11(17)18)10(16)15-9/h1-4H,(H,17,18)(H,14,15,16)
InChIKeyXHYQAUAWZOKENT-UHFFFAOYSA-N
MW252.18 g/mol
LogP1.41
Rot. Bonds2

About 2-(3,4-difluorophenyl)-6-oxo-1H-pyrimidine-5-carboxylic acid

2-(3,4-difluorophenyl)-6-oxo-1H-pyrimidine-5-carboxylic acid (PubChem CID 56829004) has the molecular formula C11H6F2N2O3 and a molecular weight of 252.18 g/mol. Its IUPAC name is 2-(3,4-difluorophenyl)-6-oxo-1H-pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-(3,4-difluorophenyl)-6-oxo-1H-pyrimidine-5-carboxylic acid
PubChem CID56829004
Molecular FormulaC11H6F2N2O3
Molecular Weight252.18 g/mol
Exact Mass252.03
IUPAC Name2-(3,4-difluorophenyl)-6-oxo-1H-pyrimidine-5-carboxylic acid
SMILESO=C(O)c1cnc(-c2ccc(F)c(F)c2)[nH]c1=O
InChIInChI=1S/C11H6F2N2O3/c12-7-2-1-5(3-8(7)13)9-14-4-6(11(17)18)10(16)15-9/h1-4H,(H,17,18)(H,14,15,16)
InChIKeyXHYQAUAWZOKENT-UHFFFAOYSA-N
XLogP1.41
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.18
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-difluorophenyl)-6-oxo-1H-pyrimidine-5-carboxylic acid?
The IUPAC name of 2-(3,4-difluorophenyl)-6-oxo-1H-pyrimidine-5-carboxylic acid (CID 56829004) is 2-(3,4-difluorophenyl)-6-oxo-1H-pyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-(3,4-difluorophenyl)-6-oxo-1H-pyrimidine-5-carboxylic acid?
The canonical SMILES for 2-(3,4-difluorophenyl)-6-oxo-1H-pyrimidine-5-carboxylic acid is O=C(O)c1cnc(-c2ccc(F)c(F)c2)[nH]c1=O.
What is the InChIKey of 2-(3,4-difluorophenyl)-6-oxo-1H-pyrimidine-5-carboxylic acid?
The InChIKey is XHYQAUAWZOKENT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6F2N2O3/c12-7-2-1-5(3-8(7)13)9-14-4-6(11(17)18)10(16)15-9/h1-4H,(H,17,18)(H,14,15,16).
What are the key properties of 2-(3,4-difluorophenyl)-6-oxo-1H-pyrimidine-5-carboxylic acid?
2-(3,4-difluorophenyl)-6-oxo-1H-pyrimidine-5-carboxylic acid has a molecular weight of 252.18 g/mol, XLogP of 1.41, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-difluorophenyl)-6-oxo-1H-pyrimidine-5-carboxylic acid is sourced from PubChem (CID 56829004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).