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

C13H12F2N2O4 — CID 57111197

IUPAC6-(3,4-difluorophenyl)-4-(methoxymethyl)-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylic acid
SMILESCOCC1=NC(=O)NC(c2ccc(F)c(F)c2)C1C(=O)O
InChIInChI=1S/C13H12F2N2O4/c1-21-5-9-10(12(18)19)11(17-13(20)16-9)6-2-3-7(14)8(15)4-6/h2-4,10-11H,5H2,1H3,(H,17,20)(H,18,19)
InChIKeyNHTLCCXCPNQLPO-UHFFFAOYSA-N
MW298.25 g/mol
LogP1.52
Rot. Bonds4

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

6-(3,4-difluorophenyl)-4-(methoxymethyl)-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylic acid (PubChem CID 57111197) has the molecular formula C13H12F2N2O4 and a molecular weight of 298.25 g/mol. Its IUPAC name is 6-(3,4-difluorophenyl)-4-(methoxymethyl)-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name6-(3,4-difluorophenyl)-4-(methoxymethyl)-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylic acid
PubChem CID57111197
Molecular FormulaC13H12F2N2O4
Molecular Weight298.25 g/mol
Exact Mass298.08
IUPAC Name6-(3,4-difluorophenyl)-4-(methoxymethyl)-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylic acid
SMILESCOCC1=NC(=O)NC(c2ccc(F)c(F)c2)C1C(=O)O
InChIInChI=1S/C13H12F2N2O4/c1-21-5-9-10(12(18)19)11(17-13(20)16-9)6-2-3-7(14)8(15)4-6/h2-4,10-11H,5H2,1H3,(H,17,20)(H,18,19)
InChIKeyNHTLCCXCPNQLPO-UHFFFAOYSA-N
XLogP1.52
TPSA87.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.25
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-(3,4-difluorophenyl)-4-(methoxymethyl)-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylic acid?
The IUPAC name of 6-(3,4-difluorophenyl)-4-(methoxymethyl)-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylic acid (CID 57111197) is 6-(3,4-difluorophenyl)-4-(methoxymethyl)-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylic acid.
What is the SMILES notation for 6-(3,4-difluorophenyl)-4-(methoxymethyl)-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylic acid?
The canonical SMILES for 6-(3,4-difluorophenyl)-4-(methoxymethyl)-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylic acid is COCC1=NC(=O)NC(c2ccc(F)c(F)c2)C1C(=O)O.
What is the InChIKey of 6-(3,4-difluorophenyl)-4-(methoxymethyl)-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylic acid?
The InChIKey is NHTLCCXCPNQLPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F2N2O4/c1-21-5-9-10(12(18)19)11(17-13(20)16-9)6-2-3-7(14)8(15)4-6/h2-4,10-11H,5H2,1H3,(H,17,20)(H,18,19).
What are the key properties of 6-(3,4-difluorophenyl)-4-(methoxymethyl)-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylic acid?
6-(3,4-difluorophenyl)-4-(methoxymethyl)-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylic acid has a molecular weight of 298.25 g/mol, XLogP of 1.52, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,4-difluorophenyl)-4-(methoxymethyl)-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylic acid is sourced from PubChem (CID 57111197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).