1-(2,2-dimethoxyethyl)-2-(4-fluorophenyl)-6-oxopyrimidine-5-carboxylic acid

C15H15FN2O5 — CID 10314029

IUPAC1-(2,2-dimethoxyethyl)-2-(4-fluorophenyl)-6-oxopyrimidine-5-carboxylic acid
SMILESCOC(Cn1c(-c2ccc(F)cc2)ncc(C(=O)O)c1=O)OC
InChIInChI=1S/C15H15FN2O5/c1-22-12(23-2)8-18-13(9-3-5-10(16)6-4-9)17-7-11(14(18)19)15(20)21/h3-7,12H,8H2,1-2H3,(H,20,21)
InChIKeyKJOJUNCCCRIVMV-UHFFFAOYSA-N
MW322.29 g/mol
LogP1.37
Rot. Bonds6

About 1-(2,2-dimethoxyethyl)-2-(4-fluorophenyl)-6-oxopyrimidine-5-carboxylic acid

1-(2,2-dimethoxyethyl)-2-(4-fluorophenyl)-6-oxopyrimidine-5-carboxylic acid (PubChem CID 10314029) has the molecular formula C15H15FN2O5 and a molecular weight of 322.29 g/mol. Its IUPAC name is 1-(2,2-dimethoxyethyl)-2-(4-fluorophenyl)-6-oxopyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name1-(2,2-dimethoxyethyl)-2-(4-fluorophenyl)-6-oxopyrimidine-5-carboxylic acid
PubChem CID10314029
Molecular FormulaC15H15FN2O5
Molecular Weight322.29 g/mol
Exact Mass322.10
IUPAC Name1-(2,2-dimethoxyethyl)-2-(4-fluorophenyl)-6-oxopyrimidine-5-carboxylic acid
SMILESCOC(Cn1c(-c2ccc(F)cc2)ncc(C(=O)O)c1=O)OC
InChIInChI=1S/C15H15FN2O5/c1-22-12(23-2)8-18-13(9-3-5-10(16)6-4-9)17-7-11(14(18)19)15(20)21/h3-7,12H,8H2,1-2H3,(H,20,21)
InChIKeyKJOJUNCCCRIVMV-UHFFFAOYSA-N
XLogP1.37
TPSA90.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.29
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 1-(2,2-dimethoxyethyl)-2-(4-fluorophenyl)-6-oxopyrimidine-5-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dimethoxyethyl)-2-(4-fluorophenyl)-6-oxopyrimidine-5-carboxylic acid?
The IUPAC name of 1-(2,2-dimethoxyethyl)-2-(4-fluorophenyl)-6-oxopyrimidine-5-carboxylic acid (CID 10314029) is 1-(2,2-dimethoxyethyl)-2-(4-fluorophenyl)-6-oxopyrimidine-5-carboxylic acid.
What is the SMILES notation for 1-(2,2-dimethoxyethyl)-2-(4-fluorophenyl)-6-oxopyrimidine-5-carboxylic acid?
The canonical SMILES for 1-(2,2-dimethoxyethyl)-2-(4-fluorophenyl)-6-oxopyrimidine-5-carboxylic acid is COC(Cn1c(-c2ccc(F)cc2)ncc(C(=O)O)c1=O)OC.
What is the InChIKey of 1-(2,2-dimethoxyethyl)-2-(4-fluorophenyl)-6-oxopyrimidine-5-carboxylic acid?
The InChIKey is KJOJUNCCCRIVMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15FN2O5/c1-22-12(23-2)8-18-13(9-3-5-10(16)6-4-9)17-7-11(14(18)19)15(20)21/h3-7,12H,8H2,1-2H3,(H,20,21).
What are the key properties of 1-(2,2-dimethoxyethyl)-2-(4-fluorophenyl)-6-oxopyrimidine-5-carboxylic acid?
1-(2,2-dimethoxyethyl)-2-(4-fluorophenyl)-6-oxopyrimidine-5-carboxylic acid has a molecular weight of 322.29 g/mol, XLogP of 1.37, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dimethoxyethyl)-2-(4-fluorophenyl)-6-oxopyrimidine-5-carboxylic acid is sourced from PubChem (CID 10314029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).