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

C14H13BrF2N2O2 — CID 11516001

IUPAC5-bromo-6-[(2,4-difluorophenyl)methoxy]-3-propan-2-ylpyrimidin-4-one
SMILESCC(C)n1cnc(OCc2ccc(F)cc2F)c(Br)c1=O
InChIInChI=1S/C14H13BrF2N2O2/c1-8(2)19-7-18-13(12(15)14(19)20)21-6-9-3-4-10(16)5-11(9)17/h3-5,7-8H,6H2,1-2H3
InChIKeyMRHBQYLSGUHBKI-UHFFFAOYSA-N
MW359.17 g/mol
LogP3.44
Rot. Bonds4

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

5-bromo-6-[(2,4-difluorophenyl)methoxy]-3-propan-2-ylpyrimidin-4-one (PubChem CID 11516001) has the molecular formula C14H13BrF2N2O2 and a molecular weight of 359.17 g/mol. Its IUPAC name is 5-bromo-6-[(2,4-difluorophenyl)methoxy]-3-propan-2-ylpyrimidin-4-one.

Molecular Properties

Compound Name5-bromo-6-[(2,4-difluorophenyl)methoxy]-3-propan-2-ylpyrimidin-4-one
PubChem CID11516001
Molecular FormulaC14H13BrF2N2O2
Molecular Weight359.17 g/mol
Exact Mass358.01
IUPAC Name5-bromo-6-[(2,4-difluorophenyl)methoxy]-3-propan-2-ylpyrimidin-4-one
SMILESCC(C)n1cnc(OCc2ccc(F)cc2F)c(Br)c1=O
InChIInChI=1S/C14H13BrF2N2O2/c1-8(2)19-7-18-13(12(15)14(19)20)21-6-9-3-4-10(16)5-11(9)17/h3-5,7-8H,6H2,1-2H3
InChIKeyMRHBQYLSGUHBKI-UHFFFAOYSA-N
XLogP3.44
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.17
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-[(2,4-difluorophenyl)methoxy]-3-propan-2-ylpyrimidin-4-one?
The IUPAC name of 5-bromo-6-[(2,4-difluorophenyl)methoxy]-3-propan-2-ylpyrimidin-4-one (CID 11516001) is 5-bromo-6-[(2,4-difluorophenyl)methoxy]-3-propan-2-ylpyrimidin-4-one.
What is the SMILES notation for 5-bromo-6-[(2,4-difluorophenyl)methoxy]-3-propan-2-ylpyrimidin-4-one?
The canonical SMILES for 5-bromo-6-[(2,4-difluorophenyl)methoxy]-3-propan-2-ylpyrimidin-4-one is CC(C)n1cnc(OCc2ccc(F)cc2F)c(Br)c1=O.
What is the InChIKey of 5-bromo-6-[(2,4-difluorophenyl)methoxy]-3-propan-2-ylpyrimidin-4-one?
The InChIKey is MRHBQYLSGUHBKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrF2N2O2/c1-8(2)19-7-18-13(12(15)14(19)20)21-6-9-3-4-10(16)5-11(9)17/h3-5,7-8H,6H2,1-2H3.
What are the key properties of 5-bromo-6-[(2,4-difluorophenyl)methoxy]-3-propan-2-ylpyrimidin-4-one?
5-bromo-6-[(2,4-difluorophenyl)methoxy]-3-propan-2-ylpyrimidin-4-one has a molecular weight of 359.17 g/mol, XLogP of 3.44, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-[(2,4-difluorophenyl)methoxy]-3-propan-2-ylpyrimidin-4-one is sourced from PubChem (CID 11516001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).