3-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]methyl]benzoic acid

C20H15BrF2N2O4 — CID 21089253

IUPAC3-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]methyl]benzoic acid
SMILESCc1nc(OCc2ccc(F)cc2F)c(Br)c(=O)n1Cc1cccc(C(=O)O)c1
InChIInChI=1S/C20H15BrF2N2O4/c1-11-24-18(29-10-14-5-6-15(22)8-16(14)23)17(21)19(26)25(11)9-12-3-2-4-13(7-12)20(27)28/h2-8H,9-10H2,1H3,(H,27,28)
InChIKeyWGJQBLGVUSACOC-UHFFFAOYSA-N
MW465.25 g/mol
LogP3.92
Rot. Bonds6

About 3-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]methyl]benzoic acid

3-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]methyl]benzoic acid (PubChem CID 21089253) has the molecular formula C20H15BrF2N2O4 and a molecular weight of 465.25 g/mol. Its IUPAC name is 3-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]methyl]benzoic acid
PubChem CID21089253
Molecular FormulaC20H15BrF2N2O4
Molecular Weight465.25 g/mol
Exact Mass464.02
IUPAC Name3-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]methyl]benzoic acid
SMILESCc1nc(OCc2ccc(F)cc2F)c(Br)c(=O)n1Cc1cccc(C(=O)O)c1
InChIInChI=1S/C20H15BrF2N2O4/c1-11-24-18(29-10-14-5-6-15(22)8-16(14)23)17(21)19(26)25(11)9-12-3-2-4-13(7-12)20(27)28/h2-8H,9-10H2,1H3,(H,27,28)
InChIKeyWGJQBLGVUSACOC-UHFFFAOYSA-N
XLogP3.92
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.25
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]methyl]benzoic acid?
The IUPAC name of 3-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]methyl]benzoic acid (CID 21089253) is 3-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]methyl]benzoic acid.
What is the SMILES notation for 3-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]methyl]benzoic acid?
The canonical SMILES for 3-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]methyl]benzoic acid is Cc1nc(OCc2ccc(F)cc2F)c(Br)c(=O)n1Cc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]methyl]benzoic acid?
The InChIKey is WGJQBLGVUSACOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15BrF2N2O4/c1-11-24-18(29-10-14-5-6-15(22)8-16(14)23)17(21)19(26)25(11)9-12-3-2-4-13(7-12)20(27)28/h2-8H,9-10H2,1H3,(H,27,28).
What are the key properties of 3-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]methyl]benzoic acid?
3-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]methyl]benzoic acid has a molecular weight of 465.25 g/mol, XLogP of 3.92, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]methyl]benzoic acid is sourced from PubChem (CID 21089253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).