5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-(1-methylpiperidin-4-yl)-3-prop-2-enylpyrimidin-4-one

C20H22BrF2N3O2 — CID 21089324

IUPAC5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-(1-methylpiperidin-4-yl)-3-prop-2-enylpyrimidin-4-one
SMILESC=CCn1c(C2CCN(C)CC2)nc(OCc2ccc(F)cc2F)c(Br)c1=O
InChIInChI=1S/C20H22BrF2N3O2/c1-3-8-26-18(13-6-9-25(2)10-7-13)24-19(17(21)20(26)27)28-12-14-4-5-15(22)11-16(14)23/h3-5,11,13H,1,6-10,12H2,2H3
InChIKeyGFJJMPKGHXZFQX-UHFFFAOYSA-N
MW454.32 g/mol
LogP3.86
Rot. Bonds6

About 5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-(1-methylpiperidin-4-yl)-3-prop-2-enylpyrimidin-4-one

5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-(1-methylpiperidin-4-yl)-3-prop-2-enylpyrimidin-4-one (PubChem CID 21089324) has the molecular formula C20H22BrF2N3O2 and a molecular weight of 454.32 g/mol. Its IUPAC name is 5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-(1-methylpiperidin-4-yl)-3-prop-2-enylpyrimidin-4-one.

Molecular Properties

Compound Name5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-(1-methylpiperidin-4-yl)-3-prop-2-enylpyrimidin-4-one
PubChem CID21089324
Molecular FormulaC20H22BrF2N3O2
Molecular Weight454.32 g/mol
Exact Mass453.09
IUPAC Name5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-(1-methylpiperidin-4-yl)-3-prop-2-enylpyrimidin-4-one
SMILESC=CCn1c(C2CCN(C)CC2)nc(OCc2ccc(F)cc2F)c(Br)c1=O
InChIInChI=1S/C20H22BrF2N3O2/c1-3-8-26-18(13-6-9-25(2)10-7-13)24-19(17(21)20(26)27)28-12-14-4-5-15(22)11-16(14)23/h3-5,11,13H,1,6-10,12H2,2H3
InChIKeyGFJJMPKGHXZFQX-UHFFFAOYSA-N
XLogP3.86
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.32
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-Bromo-6-[(2,4-difluorophenyl)methoxy]-3-propan-2-ylpyrimidin-4-one
CID 11516001
2-[(1-Acetylpiperidin-4-yl)amino]-5-bromo-6-[(2,4-difluorophenyl)methoxy]-3-propan-2-ylpyrimidin-4-one
CID 11526183
5-Bromo-6-[(2,4-difluorophenyl)methoxy]-3-(1-methylethyl)-2-phenyl-4(3H)-pyrimidinone
CID 11532159
2-But-3-enyl-5-chloro-6-[(2,4-difluorophenyl)methoxy]-3-propan-2-ylpyrimidin-4-one
CID 11660680
1-[5-Bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]piperidine-3-carboxamide
CID 11684496
2-[[5-Bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]methyl]benzonitrile
CID 21089087
(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-[[2-(Aminomethyl)phenyl]methyl]-5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one
CID 21089151
3-[[3-(Aminomethyl)phenyl]methyl]-5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one
CID 21089177
6-[(4-Fluorophenyl)methoxy]-3-[(3-fluorophenyl)methyl]-5-methylpyrimidin-4-one
CID 21089189
3-[[4-(Aminomethyl)phenyl]methyl]-5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one
CID 21089209

Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-(1-methylpiperidin-4-yl)-3-prop-2-enylpyrimidin-4-one?
The IUPAC name of 5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-(1-methylpiperidin-4-yl)-3-prop-2-enylpyrimidin-4-one (CID 21089324) is 5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-(1-methylpiperidin-4-yl)-3-prop-2-enylpyrimidin-4-one.
What is the SMILES notation for 5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-(1-methylpiperidin-4-yl)-3-prop-2-enylpyrimidin-4-one?
The canonical SMILES for 5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-(1-methylpiperidin-4-yl)-3-prop-2-enylpyrimidin-4-one is C=CCn1c(C2CCN(C)CC2)nc(OCc2ccc(F)cc2F)c(Br)c1=O.
What is the InChIKey of 5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-(1-methylpiperidin-4-yl)-3-prop-2-enylpyrimidin-4-one?
The InChIKey is GFJJMPKGHXZFQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrF2N3O2/c1-3-8-26-18(13-6-9-25(2)10-7-13)24-19(17(21)20(26)27)28-12-14-4-5-15(22)11-16(14)23/h3-5,11,13H,1,6-10,12H2,2H3.
What are the key properties of 5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-(1-methylpiperidin-4-yl)-3-prop-2-enylpyrimidin-4-one?
5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-(1-methylpiperidin-4-yl)-3-prop-2-enylpyrimidin-4-one has a molecular weight of 454.32 g/mol, XLogP of 3.86, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-(1-methylpiperidin-4-yl)-3-prop-2-enylpyrimidin-4-one is sourced from PubChem (CID 21089324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).