5-bromo-6-(1,1-difluoroethyl)-3-methylpyrimidin-4-one

C7H7BrF2N2O — CID 163690606

IUPAC5-bromo-6-(1,1-difluoroethyl)-3-methylpyrimidin-4-one
SMILESCn1cnc(C(C)(F)F)c(Br)c1=O
InChIInChI=1S/C7H7BrF2N2O/c1-7(9,10)5-4(8)6(13)12(2)3-11-5/h3H,1-2H3
InChIKeyJSQVTMDCHGTLCX-UHFFFAOYSA-N
MW253.05 g/mol
LogP1.65
Rot. Bonds1

About 5-bromo-6-(1,1-difluoroethyl)-3-methylpyrimidin-4-one

5-bromo-6-(1,1-difluoroethyl)-3-methylpyrimidin-4-one (PubChem CID 163690606) has the molecular formula C7H7BrF2N2O and a molecular weight of 253.05 g/mol. Its IUPAC name is 5-bromo-6-(1,1-difluoroethyl)-3-methylpyrimidin-4-one.

Molecular Properties

Compound Name5-bromo-6-(1,1-difluoroethyl)-3-methylpyrimidin-4-one
PubChem CID163690606
Molecular FormulaC7H7BrF2N2O
Molecular Weight253.05 g/mol
Exact Mass251.97
IUPAC Name5-bromo-6-(1,1-difluoroethyl)-3-methylpyrimidin-4-one
SMILESCn1cnc(C(C)(F)F)c(Br)c1=O
InChIInChI=1S/C7H7BrF2N2O/c1-7(9,10)5-4(8)6(13)12(2)3-11-5/h3H,1-2H3
InChIKeyJSQVTMDCHGTLCX-UHFFFAOYSA-N
XLogP1.65
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.05
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-(1,1-difluoroethyl)-3-methylpyrimidin-4-one?
The IUPAC name of 5-bromo-6-(1,1-difluoroethyl)-3-methylpyrimidin-4-one (CID 163690606) is 5-bromo-6-(1,1-difluoroethyl)-3-methylpyrimidin-4-one.
What is the SMILES notation for 5-bromo-6-(1,1-difluoroethyl)-3-methylpyrimidin-4-one?
The canonical SMILES for 5-bromo-6-(1,1-difluoroethyl)-3-methylpyrimidin-4-one is Cn1cnc(C(C)(F)F)c(Br)c1=O.
What is the InChIKey of 5-bromo-6-(1,1-difluoroethyl)-3-methylpyrimidin-4-one?
The InChIKey is JSQVTMDCHGTLCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7BrF2N2O/c1-7(9,10)5-4(8)6(13)12(2)3-11-5/h3H,1-2H3.
What are the key properties of 5-bromo-6-(1,1-difluoroethyl)-3-methylpyrimidin-4-one?
5-bromo-6-(1,1-difluoroethyl)-3-methylpyrimidin-4-one has a molecular weight of 253.05 g/mol, XLogP of 1.65, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-(1,1-difluoroethyl)-3-methylpyrimidin-4-one is sourced from PubChem (CID 163690606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).