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

C14H11BrF2N2O4 — CID 21089631

IUPAC2-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]acetic acid
SMILESCc1nc(OCc2ccc(F)cc2F)c(Br)c(=O)n1CC(=O)O
InChIInChI=1S/C14H11BrF2N2O4/c1-7-18-13(12(15)14(22)19(7)5-11(20)21)23-6-8-2-3-9(16)4-10(8)17/h2-4H,5-6H2,1H3,(H,20,21)
InChIKeyIUJGXFXOXLEXLB-UHFFFAOYSA-N
MW389.15 g/mol
LogP2.26
Rot. Bonds5

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

2-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]acetic acid (PubChem CID 21089631) has the molecular formula C14H11BrF2N2O4 and a molecular weight of 389.15 g/mol. Its IUPAC name is 2-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]acetic acid
PubChem CID21089631
Molecular FormulaC14H11BrF2N2O4
Molecular Weight389.15 g/mol
Exact Mass387.99
IUPAC Name2-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]acetic acid
SMILESCc1nc(OCc2ccc(F)cc2F)c(Br)c(=O)n1CC(=O)O
InChIInChI=1S/C14H11BrF2N2O4/c1-7-18-13(12(15)14(22)19(7)5-11(20)21)23-6-8-2-3-9(16)4-10(8)17/h2-4H,5-6H2,1H3,(H,20,21)
InChIKeyIUJGXFXOXLEXLB-UHFFFAOYSA-N
XLogP2.26
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.15
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-Bromo-6-[(2,4-difluorophenyl)methoxy]-3-propan-2-ylpyrimidin-4-one
CID 11516001
N-[2-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]oxyethyl]acetamide
CID 11554379
(E)-4-[4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]but-2-enoic acid
CID 21089098
(E)-4-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]but-2-enoic acid
CID 21089100
(E)-4-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]-N-methylbut-2-enamide
CID 21089101
3-[[4-[[Bis(2-hydroxyethyl)amino]methyl]phenyl]methyl]-5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one
CID 21089216
5-Bromo-6-[(2,4-difluorophenyl)methoxy]-2-(1-methylpiperidin-4-yl)-3-prop-2-enylpyrimidin-4-one
CID 21089324
5-Bromo-6-[(2,4-difluorophenyl)methoxy]-2-methyl-3-prop-2-enylpyrimidin-4-one
CID 21089325
5-Bromo-3-(cyclopropylmethyl)-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one
CID 21089620
5-Bromo-6-[(2,4-difluorophenyl)methoxy]-2-methyl-3-(2-morpholin-4-ylethyl)pyrimidin-4-one
CID 21089652
5-Bromo-6-[(2,4-difluorophenyl)methoxy]-2-methyl-3-prop-2-ynylpyrimidin-4-one
CID 21089690
5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-1H-pyrimidin-6-one
CID 21089697

Frequently Asked Questions

What is the IUPAC name of 2-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]acetic acid?
The IUPAC name of 2-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]acetic acid (CID 21089631) is 2-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]acetic acid.
What is the SMILES notation for 2-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]acetic acid?
The canonical SMILES for 2-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]acetic acid is Cc1nc(OCc2ccc(F)cc2F)c(Br)c(=O)n1CC(=O)O.
What is the InChIKey of 2-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]acetic acid?
The InChIKey is IUJGXFXOXLEXLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrF2N2O4/c1-7-18-13(12(15)14(22)19(7)5-11(20)21)23-6-8-2-3-9(16)4-10(8)17/h2-4H,5-6H2,1H3,(H,20,21).
What are the key properties of 2-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]acetic acid?
2-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]acetic acid has a molecular weight of 389.15 g/mol, XLogP of 2.26, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]acetic acid is sourced from PubChem (CID 21089631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).