3-[[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]methyl]-2-fluoro-4-methylbenzoic acid

C20H14ClF3N2O4 — CID 69413876

IUPAC3-[[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]methyl]-2-fluoro-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)c(F)c1Cn1cnc(OCc2ccc(F)cc2F)c(Cl)c1=O
InChIInChI=1S/C20H14ClF3N2O4/c1-10-2-5-13(20(28)29)17(24)14(10)7-26-9-25-18(16(21)19(26)27)30-8-11-3-4-12(22)6-15(11)23/h2-6,9H,7-8H2,1H3,(H,28,29)
InChIKeyIDXWAQOAQHXUOB-UHFFFAOYSA-N
MW438.79 g/mol
LogP3.95
Rot. Bonds6

About 3-[[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]methyl]-2-fluoro-4-methylbenzoic acid

3-[[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]methyl]-2-fluoro-4-methylbenzoic acid (PubChem CID 69413876) has the molecular formula C20H14ClF3N2O4 and a molecular weight of 438.79 g/mol. Its IUPAC name is 3-[[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]methyl]-2-fluoro-4-methylbenzoic acid.

Molecular Properties

Compound Name3-[[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]methyl]-2-fluoro-4-methylbenzoic acid
PubChem CID69413876
Molecular FormulaC20H14ClF3N2O4
Molecular Weight438.79 g/mol
Exact Mass438.06
IUPAC Name3-[[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]methyl]-2-fluoro-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)c(F)c1Cn1cnc(OCc2ccc(F)cc2F)c(Cl)c1=O
InChIInChI=1S/C20H14ClF3N2O4/c1-10-2-5-13(20(28)29)17(24)14(10)7-26-9-25-18(16(21)19(26)27)30-8-11-3-4-12(22)6-15(11)23/h2-6,9H,7-8H2,1H3,(H,28,29)
InChIKeyIDXWAQOAQHXUOB-UHFFFAOYSA-N
XLogP3.95
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.79
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]methyl]benzoic acid
CID 140551938
3-[(1-acetyl-2,3-dihydroindol-5-yl)methyl]-5-chloro-6-[(2,4-difluorophenyl)methoxy]pyrimidin-4-one
CID 21089120
3-[[1,3-bis(3-hydroxypropanoyl)-2H-benzimidazol-5-yl]methyl]-5-chloro-6-[(2,4-difluorophenyl)methoxy]pyrimidin-4-one
CID 21089106
3-[[3-acetyl-1-(2-hydroxyacetyl)-2H-benzimidazol-5-yl]methyl]-5-chloro-6-[(2,4-difluorophenyl)methoxy]pyrimidin-4-one
CID 21089166
5-[[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]methyl]-1,3-bis(methylsulfonyl)benzimidazol-2-one
CID 21089495
5-chloro-6-[(2,4-difluorophenyl)methoxy]-3-[[1-(3-hydroxy-3-methylbutanoyl)-3-(3-hydroxypropanoyl)-2H-benzimidazol-5-yl]methyl]pyrimidin-4-one
CID 21089895
6-[[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]methyl]-3-[2-(methylamino)acetyl]-1H-benzimidazol-2-one
CID 21089517
5-[[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]methyl]-3-methylsulfonyl-2-oxobenzimidazole-1-carboxamide
CID 21089545
5-[[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]methyl]-3-(3-hydroxy-3-methylbutanoyl)-1-[2-(methylamino)acetyl]benzimidazol-2-one
CID 21089530
5-[[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]methyl]-1-(3-hydroxypropanoyl)-3-[2-(methylamino)acetyl]benzimidazol-2-one
CID 21089508
3-[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxo-2-(prop-2-enylamino)pyrimidin-1-yl]-4-methylbenzoic acid
CID 21089150
4-[[3-chloro-4-[(2,4-difluorophenyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]methyl]-2-methylbenzoic acid
CID 69021901

Frequently Asked Questions

What is the IUPAC name of 3-[[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]methyl]-2-fluoro-4-methylbenzoic acid?
The IUPAC name of 3-[[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]methyl]-2-fluoro-4-methylbenzoic acid (CID 69413876) is 3-[[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]methyl]-2-fluoro-4-methylbenzoic acid.
What is the SMILES notation for 3-[[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]methyl]-2-fluoro-4-methylbenzoic acid?
The canonical SMILES for 3-[[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]methyl]-2-fluoro-4-methylbenzoic acid is Cc1ccc(C(=O)O)c(F)c1Cn1cnc(OCc2ccc(F)cc2F)c(Cl)c1=O.
What is the InChIKey of 3-[[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]methyl]-2-fluoro-4-methylbenzoic acid?
The InChIKey is IDXWAQOAQHXUOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClF3N2O4/c1-10-2-5-13(20(28)29)17(24)14(10)7-26-9-25-18(16(21)19(26)27)30-8-11-3-4-12(22)6-15(11)23/h2-6,9H,7-8H2,1H3,(H,28,29).
What are the key properties of 3-[[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]methyl]-2-fluoro-4-methylbenzoic acid?
3-[[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]methyl]-2-fluoro-4-methylbenzoic acid has a molecular weight of 438.79 g/mol, XLogP of 3.95, 6 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-oxopyrimidin-1-yl]methyl]-2-fluoro-4-methylbenzoic acid is sourced from PubChem (CID 69413876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).