3-[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]propanoic acid

C17H17ClF2N2O4 — CID 69420633

IUPAC3-[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]propanoic acid
SMILESCC(C)n1c(CCC(=O)O)nc(OCc2ccc(F)cc2F)c(Cl)c1=O
InChIInChI=1S/C17H17ClF2N2O4/c1-9(2)22-13(5-6-14(23)24)21-16(15(18)17(22)25)26-8-10-3-4-11(19)7-12(10)20/h3-4,7,9H,5-6,8H2,1-2H3,(H,23,24)
InChIKeyTVNDYHJIFNPLOQ-UHFFFAOYSA-N
MW386.78 g/mol
LogP3.35
Rot. Bonds7

About 3-[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]propanoic acid

3-[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]propanoic acid (PubChem CID 69420633) has the molecular formula C17H17ClF2N2O4 and a molecular weight of 386.78 g/mol. Its IUPAC name is 3-[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]propanoic acid
PubChem CID69420633
Molecular FormulaC17H17ClF2N2O4
Molecular Weight386.78 g/mol
Exact Mass386.08
IUPAC Name3-[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]propanoic acid
SMILESCC(C)n1c(CCC(=O)O)nc(OCc2ccc(F)cc2F)c(Cl)c1=O
InChIInChI=1S/C17H17ClF2N2O4/c1-9(2)22-13(5-6-14(23)24)21-16(15(18)17(22)25)26-8-10-3-4-11(19)7-12(10)20/h3-4,7,9H,5-6,8H2,1-2H3,(H,23,24)
InChIKeyTVNDYHJIFNPLOQ-UHFFFAOYSA-N
XLogP3.35
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.78
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]propanoic acid with MolForge

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

Launch Full Analysis

Related Compounds

4-[5-Chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]oxybutanamide
CID 11531760
5-Chloro-6-[(2,4-difluorophenyl)methoxy]-2-(4-hydroxybutoxy)-3-propan-2-ylpyrimidin-4-one
CID 11589462
2-But-3-enyl-5-chloro-6-[(2,4-difluorophenyl)methoxy]-3-propan-2-ylpyrimidin-4-one
CID 11660680
(E)-4-[4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]but-2-enoic acid
CID 21089098
5-Chloro-6-[(2,4-difluorophenyl)methoxy]-2-methyl-3-prop-2-enylpyrimidin-4-one
CID 21089326
3-Cyclohexyl-6-[(2,4-difluorophenyl)methoxy]-2,5-dimethylpyrimidin-4-one
CID 21089381
4-[4-[(2,4-Difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]but-2-enoic acid
CID 68675211
4-[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]-N-(2-hydroxyethyl)butanamide
CID 69351989
2-Amino-2-[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]acetamide
CID 69352016
5-Chloro-6-[(2,4-difluorophenyl)methoxy]-2-(4-hydroxybutyl)-3-propan-2-ylpyrimidin-4-one
CID 69352504
4-[5-Chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]butanamide
CID 69352942
5-Chloro-6-[(2,4-difluorophenyl)methoxy]-3-propan-2-yl-2-prop-2-enylpyrimidin-4-one
CID 69352965

Frequently Asked Questions

What is the IUPAC name of 3-[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]propanoic acid?
The IUPAC name of 3-[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]propanoic acid (CID 69420633) is 3-[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]propanoic acid.
What is the SMILES notation for 3-[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]propanoic acid?
The canonical SMILES for 3-[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]propanoic acid is CC(C)n1c(CCC(=O)O)nc(OCc2ccc(F)cc2F)c(Cl)c1=O.
What is the InChIKey of 3-[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]propanoic acid?
The InChIKey is TVNDYHJIFNPLOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClF2N2O4/c1-9(2)22-13(5-6-14(23)24)21-16(15(18)17(22)25)26-8-10-3-4-11(19)7-12(10)20/h3-4,7,9H,5-6,8H2,1-2H3,(H,23,24).
What are the key properties of 3-[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]propanoic acid?
3-[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]propanoic acid has a molecular weight of 386.78 g/mol, XLogP of 3.35, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]propanoic acid is sourced from PubChem (CID 69420633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).