1-[(3,4-difluorophenyl)methyl]-6-oxopyrimidine-5-carboxylic acid

C12H8F2N2O3 — CID 58443040

IUPAC1-[(3,4-difluorophenyl)methyl]-6-oxopyrimidine-5-carboxylic acid
SMILESO=C(O)c1cncn(Cc2ccc(F)c(F)c2)c1=O
InChIInChI=1S/C12H8F2N2O3/c13-9-2-1-7(3-10(9)14)5-16-6-15-4-8(11(16)17)12(18)19/h1-4,6H,5H2,(H,18,19)
InChIKeyFUTNAMJGKKDECK-UHFFFAOYSA-N
MW266.20 g/mol
LogP1.27
Rot. Bonds3

About 1-[(3,4-difluorophenyl)methyl]-6-oxopyrimidine-5-carboxylic acid

1-[(3,4-difluorophenyl)methyl]-6-oxopyrimidine-5-carboxylic acid (PubChem CID 58443040) has the molecular formula C12H8F2N2O3 and a molecular weight of 266.20 g/mol. Its IUPAC name is 1-[(3,4-difluorophenyl)methyl]-6-oxopyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name1-[(3,4-difluorophenyl)methyl]-6-oxopyrimidine-5-carboxylic acid
PubChem CID58443040
Molecular FormulaC12H8F2N2O3
Molecular Weight266.20 g/mol
Exact Mass266.05
IUPAC Name1-[(3,4-difluorophenyl)methyl]-6-oxopyrimidine-5-carboxylic acid
SMILESO=C(O)c1cncn(Cc2ccc(F)c(F)c2)c1=O
InChIInChI=1S/C12H8F2N2O3/c13-9-2-1-7(3-10(9)14)5-16-6-15-4-8(11(16)17)12(18)19/h1-4,6H,5H2,(H,18,19)
InChIKeyFUTNAMJGKKDECK-UHFFFAOYSA-N
XLogP1.27
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.20
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-Oxo-1-[4-(Trifluoromethyl)Benzyl]-1,2-Dihydro-3-Pyridinecarboxylic Acid
CID 2775908
1-Benzyl-2-oxo-1,2-dihydropyridine-3-carboxylic acid
CID 2764021
1,6-Dihydro-6-oxo-2-phenyl-5-pyrimidinecarboxylic acid
CID 817776
2-(2-fluorophenyl)-6-oxo-1H-pyrimidine-5-carboxylic acid
CID 12535837
6-oxo-2-[4-(trifluoromethyl)phenyl]-1H-pyrimidine-5-carboxylic acid
CID 12535858
2-[(4-fluorophenyl)methylamino]-6-oxo-1H-pyrimidine-5-carboxylic acid
CID 89880303
6-oxo-2-[3-(trifluoromethyl)phenyl]-1H-pyrimidine-5-carboxylic acid
CID 12535854
1-Methyl-6-oxo-2-phenylpyrimidine-5-carboxylic acid
CID 12535878
1-(2-Fluorobenzyl)-2-oxo-1,2-dihydropyridine-3-carboxylic acid
CID 16896687
1-(3-Fluorobenzyl)-2-oxo-1,2-dihydropyridine-3-carboxylic acid
CID 16896682
1-(4-Fluoro-benzyl)-2-oxo-1,2-dihydro-pyridine-3-carboxylic acid
CID 16896683
2-(4-Fluorophenyl)-6-oxo-1,6-dihydropyrimidine-5-carboxylic acid
CID 28665110

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-difluorophenyl)methyl]-6-oxopyrimidine-5-carboxylic acid?
The IUPAC name of 1-[(3,4-difluorophenyl)methyl]-6-oxopyrimidine-5-carboxylic acid (CID 58443040) is 1-[(3,4-difluorophenyl)methyl]-6-oxopyrimidine-5-carboxylic acid.
What is the SMILES notation for 1-[(3,4-difluorophenyl)methyl]-6-oxopyrimidine-5-carboxylic acid?
The canonical SMILES for 1-[(3,4-difluorophenyl)methyl]-6-oxopyrimidine-5-carboxylic acid is O=C(O)c1cncn(Cc2ccc(F)c(F)c2)c1=O.
What is the InChIKey of 1-[(3,4-difluorophenyl)methyl]-6-oxopyrimidine-5-carboxylic acid?
The InChIKey is FUTNAMJGKKDECK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F2N2O3/c13-9-2-1-7(3-10(9)14)5-16-6-15-4-8(11(16)17)12(18)19/h1-4,6H,5H2,(H,18,19).
What are the key properties of 1-[(3,4-difluorophenyl)methyl]-6-oxopyrimidine-5-carboxylic acid?
1-[(3,4-difluorophenyl)methyl]-6-oxopyrimidine-5-carboxylic acid has a molecular weight of 266.20 g/mol, XLogP of 1.27, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-difluorophenyl)methyl]-6-oxopyrimidine-5-carboxylic acid is sourced from PubChem (CID 58443040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).