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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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).