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

C16H13BrF2N2O4 — CID 21089100

IUPAC(E)-4-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]but-2-enoic acid
SMILESCc1nc(OCc2ccc(F)cc2F)c(Br)c(=O)n1C/C=C/C(=O)O
InChIInChI=1S/C16H13BrF2N2O4/c1-9-20-15(25-8-10-4-5-11(18)7-12(10)19)14(17)16(24)21(9)6-2-3-13(22)23/h2-5,7H,6,8H2,1H3,(H,22,23)/b3-2+
InChIKeyFVIQGGUGEXVBES-NSCUHMNNSA-N
MW415.19 g/mol
LogP2.81
Rot. Bonds6

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

(E)-4-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]but-2-enoic acid (PubChem CID 21089100) has the molecular formula C16H13BrF2N2O4 and a molecular weight of 415.19 g/mol. Its IUPAC name is (E)-4-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]but-2-enoic acid
PubChem CID21089100
Molecular FormulaC16H13BrF2N2O4
Molecular Weight415.19 g/mol
Exact Mass414.00
IUPAC Name(E)-4-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]but-2-enoic acid
SMILESCc1nc(OCc2ccc(F)cc2F)c(Br)c(=O)n1C/C=C/C(=O)O
InChIInChI=1S/C16H13BrF2N2O4/c1-9-20-15(25-8-10-4-5-11(18)7-12(10)19)14(17)16(24)21(9)6-2-3-13(22)23/h2-5,7H,6,8H2,1H3,(H,22,23)/b3-2+
InChIKeyFVIQGGUGEXVBES-NSCUHMNNSA-N
XLogP2.81
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.19
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

5-Bromo-6-[(2,4-difluorophenyl)methoxy]-3-propan-2-ylpyrimidin-4-one
CID 11516001
(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]-N-methylbut-2-enamide
CID 21089101
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
3-Benzyl-5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one
CID 21089335
4-[[5-Bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]methyl]benzoic acid
CID 21089409
5-Bromo-3-(cyclopropylmethyl)-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one
CID 21089620
2-[5-Bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]acetic acid
CID 21089631
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 (E)-4-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]but-2-enoic acid?
The IUPAC name of (E)-4-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]but-2-enoic acid (CID 21089100) is (E)-4-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]but-2-enoic acid.
What is the SMILES notation for (E)-4-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]but-2-enoic acid?
The canonical SMILES for (E)-4-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]but-2-enoic acid is Cc1nc(OCc2ccc(F)cc2F)c(Br)c(=O)n1C/C=C/C(=O)O.
What is the InChIKey of (E)-4-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]but-2-enoic acid?
The InChIKey is FVIQGGUGEXVBES-NSCUHMNNSA-N. The full InChI is InChI=1S/C16H13BrF2N2O4/c1-9-20-15(25-8-10-4-5-11(18)7-12(10)19)14(17)16(24)21(9)6-2-3-13(22)23/h2-5,7H,6,8H2,1H3,(H,22,23)/b3-2+.
What are the key properties of (E)-4-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]but-2-enoic acid?
(E)-4-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]but-2-enoic acid has a molecular weight of 415.19 g/mol, XLogP of 2.81, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]but-2-enoic acid is sourced from PubChem (CID 21089100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).