3-[4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]-4-methylbenzoic acid

C20H16F2N2O4 — CID 21089193

IUPAC3-[4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1-n1c(C)nc(OCc2ccc(F)cc2F)cc1=O
InChIInChI=1S/C20H16F2N2O4/c1-11-3-4-13(20(26)27)7-17(11)24-12(2)23-18(9-19(24)25)28-10-14-5-6-15(21)8-16(14)22/h3-9H,10H2,1-2H3,(H,26,27)
InChIKeyABVCXJWPYNBZMW-UHFFFAOYSA-N
MW386.35 g/mol
LogP3.40
Rot. Bonds5

About 3-[4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]-4-methylbenzoic acid

3-[4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]-4-methylbenzoic acid (PubChem CID 21089193) has the molecular formula C20H16F2N2O4 and a molecular weight of 386.35 g/mol. Its IUPAC name is 3-[4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]-4-methylbenzoic acid.

Molecular Properties

Compound Name3-[4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]-4-methylbenzoic acid
PubChem CID21089193
Molecular FormulaC20H16F2N2O4
Molecular Weight386.35 g/mol
Exact Mass386.11
IUPAC Name3-[4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1-n1c(C)nc(OCc2ccc(F)cc2F)cc1=O
InChIInChI=1S/C20H16F2N2O4/c1-11-3-4-13(20(26)27)7-17(11)24-12(2)23-18(9-19(24)25)28-10-14-5-6-15(21)8-16(14)22/h3-9H,10H2,1-2H3,(H,26,27)
InChIKeyABVCXJWPYNBZMW-UHFFFAOYSA-N
XLogP3.40
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.35
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]-4-methylbenzoic 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 3-[4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]-4-methylbenzoic acid?
The IUPAC name of 3-[4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]-4-methylbenzoic acid (CID 21089193) is 3-[4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]-4-methylbenzoic acid.
What is the SMILES notation for 3-[4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]-4-methylbenzoic acid?
The canonical SMILES for 3-[4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]-4-methylbenzoic acid is Cc1ccc(C(=O)O)cc1-n1c(C)nc(OCc2ccc(F)cc2F)cc1=O.
What is the InChIKey of 3-[4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]-4-methylbenzoic acid?
The InChIKey is ABVCXJWPYNBZMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F2N2O4/c1-11-3-4-13(20(26)27)7-17(11)24-12(2)23-18(9-19(24)25)28-10-14-5-6-15(21)8-16(14)22/h3-9H,10H2,1-2H3,(H,26,27).
What are the key properties of 3-[4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]-4-methylbenzoic acid?
3-[4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]-4-methylbenzoic acid has a molecular weight of 386.35 g/mol, XLogP of 3.40, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]-4-methylbenzoic acid is sourced from PubChem (CID 21089193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).