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

C20H16F2N2O4 — CID 21089015

IUPAC4-[[4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]methyl]benzoic acid
SMILESCc1nc(OCc2ccc(F)cc2F)cc(=O)n1Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C20H16F2N2O4/c1-12-23-18(28-11-15-6-7-16(21)8-17(15)22)9-19(25)24(12)10-13-2-4-14(5-3-13)20(26)27/h2-9H,10-11H2,1H3,(H,26,27)
InChIKeyGPBAPZOJHRUCQD-UHFFFAOYSA-N
MW386.35 g/mol
LogP3.16
Rot. Bonds6

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

4-[[4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]methyl]benzoic acid (PubChem CID 21089015) has the molecular formula C20H16F2N2O4 and a molecular weight of 386.35 g/mol. Its IUPAC name is 4-[[4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]methyl]benzoic acid
PubChem CID21089015
Molecular FormulaC20H16F2N2O4
Molecular Weight386.35 g/mol
Exact Mass386.11
IUPAC Name4-[[4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]methyl]benzoic acid
SMILESCc1nc(OCc2ccc(F)cc2F)cc(=O)n1Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C20H16F2N2O4/c1-12-23-18(28-11-15-6-7-16(21)8-17(15)22)9-19(25)24(12)10-13-2-4-14(5-3-13)20(26)27/h2-9H,10-11H2,1H3,(H,26,27)
InChIKeyGPBAPZOJHRUCQD-UHFFFAOYSA-N
XLogP3.16
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.35
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[[4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]methyl]benzoic acid with MolForge

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Related Compounds

2-n-Butyl-3-(2'-carboxybiphen-4-yl)methylpyrimidin-4(3H)-one
CID 10784875
2-[4-[(2-Butyl-5-methoxycarbonyl-6-oxopyrimidin-1-yl)methyl]phenyl]benzoic acid
CID 15295600
2-[4-[(2-Butyl-4-ethoxycarbonyl-5-methyl-6-oxopyrimidin-1-yl)methyl]phenyl]benzoic acid
CID 15295602
methyl 4-(11-oxo-2,3,4,11-tetrahydro-1H-dipyrido[1,2-a:4',3'-d]pyrimidine-2-carbonyl)benzoate
CID 91632406
2-butyl-3-(2'-carboxybiphen-4-yl)methyl-5-ethoxycarbonylpyrimidin-4(3H)-one
CID 9980359
4-[5-Bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]benzamide
CID 11605367
2-[[4-(4-Fluorobenzoyl)phenyl]methoxy]-3-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one
CID 18918929
3-[4-[(2,4-difluorobenzyl)oxy]-6-oxopyrimidin-1(6H)-yl]-4-methylbenzoic acid
CID 21088985
4-{[5-bromo-4-[(2,4-difluorobenzyl)oxy]-2-methyl-6-oxopyrimidin-1(6H)-yl]methyl}-N-methylbenzamide
CID 21089016
3-[4-[(2,4-difluorobenzyl)oxy]-2-methyl-6-oxopyrimidin-1(6H)-yl]-4-methylbenzoic acid
CID 21089193
3-[4-[(2,4-difluorobenzyl)oxy]-5-ethyl-6-oxopyrimidin-1(6H)-yl]-4-methylbenzoic acid
CID 21089196
3-[[4-(4-Acetylpiperazine-1-carbonyl)phenyl]methyl]-5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one
CID 21089197

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]methyl]benzoic acid?
The IUPAC name of 4-[[4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]methyl]benzoic acid (CID 21089015) is 4-[[4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]methyl]benzoic acid is Cc1nc(OCc2ccc(F)cc2F)cc(=O)n1Cc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]methyl]benzoic acid?
The InChIKey is GPBAPZOJHRUCQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F2N2O4/c1-12-23-18(28-11-15-6-7-16(21)8-17(15)22)9-19(25)24(12)10-13-2-4-14(5-3-13)20(26)27/h2-9H,10-11H2,1H3,(H,26,27).
What are the key properties of 4-[[4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]methyl]benzoic acid?
4-[[4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]methyl]benzoic acid has a molecular weight of 386.35 g/mol, XLogP of 3.16, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]methyl]benzoic acid is sourced from PubChem (CID 21089015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).