5-bromo-2-but-3-enyl-6-[(2,4-difluorophenyl)methoxy]-3-propan-2-ylpyrimidin-4-one

C18H19BrF2N2O2 — CID 69352822

IUPAC5-bromo-2-but-3-enyl-6-[(2,4-difluorophenyl)methoxy]-3-propan-2-ylpyrimidin-4-one
SMILESC=CCCc1nc(OCc2ccc(F)cc2F)c(Br)c(=O)n1C(C)C
InChIInChI=1S/C18H19BrF2N2O2/c1-4-5-6-15-22-17(16(19)18(24)23(15)11(2)3)25-10-12-7-8-13(20)9-14(12)21/h4,7-9,11H,1,5-6,10H2,2-3H3
InChIKeyCUSOHIQMIXIGAC-UHFFFAOYSA-N
MW413.26 g/mol
LogP4.56
Rot. Bonds7

About 5-bromo-2-but-3-enyl-6-[(2,4-difluorophenyl)methoxy]-3-propan-2-ylpyrimidin-4-one

5-bromo-2-but-3-enyl-6-[(2,4-difluorophenyl)methoxy]-3-propan-2-ylpyrimidin-4-one (PubChem CID 69352822) has the molecular formula C18H19BrF2N2O2 and a molecular weight of 413.26 g/mol. Its IUPAC name is 5-bromo-2-but-3-enyl-6-[(2,4-difluorophenyl)methoxy]-3-propan-2-ylpyrimidin-4-one.

Molecular Properties

Compound Name5-bromo-2-but-3-enyl-6-[(2,4-difluorophenyl)methoxy]-3-propan-2-ylpyrimidin-4-one
PubChem CID69352822
Molecular FormulaC18H19BrF2N2O2
Molecular Weight413.26 g/mol
Exact Mass412.06
IUPAC Name5-bromo-2-but-3-enyl-6-[(2,4-difluorophenyl)methoxy]-3-propan-2-ylpyrimidin-4-one
SMILESC=CCCc1nc(OCc2ccc(F)cc2F)c(Br)c(=O)n1C(C)C
InChIInChI=1S/C18H19BrF2N2O2/c1-4-5-6-15-22-17(16(19)18(24)23(15)11(2)3)25-10-12-7-8-13(20)9-14(12)21/h4,7-9,11H,1,5-6,10H2,2-3H3
InChIKeyCUSOHIQMIXIGAC-UHFFFAOYSA-N
XLogP4.56
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.26
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2-aminoethoxy)-5-bromo-6-[(2,4-difluorophenyl)methoxy]-3-propan-2-ylpyrimidin-4-one
CID 69364547
5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-morpholin-4-yl-3-propan-2-ylpyrimidin-4-one
CID 69367641
3-[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]propanoic acid
CID 69420633
(2R)-2-amino-2-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]propanamide
CID 69353223
N-[2-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]amino]ethyl]methanesulfonamide
CID 11547767
5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-propan-2-ylpyrimidin-4-one
CID 73041882
ethyl 4-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]amino]butanoate
CID 69352238
5-bromo-3-(3,5-dibromo-2,6-difluoro-4-hydroxyphenyl)-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one
CID 21089575
5-bromo-3-[[4-(bromomethyl)phenyl]methyl]-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one
CID 21089609
tert-butyl 4-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 69352894
2-[(5-bromo-2-methylsulfonyl-6-oxo-1-propan-2-ylpyrimidin-4-yl)oxymethyl]-5-fluorobenzonitrile
CID 69367236
2-amino-N-[1-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]pyrrolidin-3-yl]acetamide
CID 87799695

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-but-3-enyl-6-[(2,4-difluorophenyl)methoxy]-3-propan-2-ylpyrimidin-4-one?
The IUPAC name of 5-bromo-2-but-3-enyl-6-[(2,4-difluorophenyl)methoxy]-3-propan-2-ylpyrimidin-4-one (CID 69352822) is 5-bromo-2-but-3-enyl-6-[(2,4-difluorophenyl)methoxy]-3-propan-2-ylpyrimidin-4-one.
What is the SMILES notation for 5-bromo-2-but-3-enyl-6-[(2,4-difluorophenyl)methoxy]-3-propan-2-ylpyrimidin-4-one?
The canonical SMILES for 5-bromo-2-but-3-enyl-6-[(2,4-difluorophenyl)methoxy]-3-propan-2-ylpyrimidin-4-one is C=CCCc1nc(OCc2ccc(F)cc2F)c(Br)c(=O)n1C(C)C.
What is the InChIKey of 5-bromo-2-but-3-enyl-6-[(2,4-difluorophenyl)methoxy]-3-propan-2-ylpyrimidin-4-one?
The InChIKey is CUSOHIQMIXIGAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrF2N2O2/c1-4-5-6-15-22-17(16(19)18(24)23(15)11(2)3)25-10-12-7-8-13(20)9-14(12)21/h4,7-9,11H,1,5-6,10H2,2-3H3.
What are the key properties of 5-bromo-2-but-3-enyl-6-[(2,4-difluorophenyl)methoxy]-3-propan-2-ylpyrimidin-4-one?
5-bromo-2-but-3-enyl-6-[(2,4-difluorophenyl)methoxy]-3-propan-2-ylpyrimidin-4-one has a molecular weight of 413.26 g/mol, XLogP of 4.56, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-but-3-enyl-6-[(2,4-difluorophenyl)methoxy]-3-propan-2-ylpyrimidin-4-one is sourced from PubChem (CID 69352822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).