5-bromo-3-(2,2-difluoroethyl)-6-methylpyrimidin-4-one

C7H7BrF2N2O — CID 66310885

IUPAC5-bromo-3-(2,2-difluoroethyl)-6-methylpyrimidin-4-one
SMILESCc1ncn(CC(F)F)c(=O)c1Br
InChIInChI=1S/C7H7BrF2N2O/c1-4-6(8)7(13)12(3-11-4)2-5(9)10/h3,5H,2H2,1H3
InChIKeyBKKRZWBJCRZDQC-UHFFFAOYSA-N
MW253.05 g/mol
LogP1.58
Rot. Bonds2

About 5-bromo-3-(2,2-difluoroethyl)-6-methylpyrimidin-4-one

5-bromo-3-(2,2-difluoroethyl)-6-methylpyrimidin-4-one (PubChem CID 66310885) has the molecular formula C7H7BrF2N2O and a molecular weight of 253.05 g/mol. Its IUPAC name is 5-bromo-3-(2,2-difluoroethyl)-6-methylpyrimidin-4-one.

Molecular Properties

Compound Name5-bromo-3-(2,2-difluoroethyl)-6-methylpyrimidin-4-one
PubChem CID66310885
Molecular FormulaC7H7BrF2N2O
Molecular Weight253.05 g/mol
Exact Mass251.97
IUPAC Name5-bromo-3-(2,2-difluoroethyl)-6-methylpyrimidin-4-one
SMILESCc1ncn(CC(F)F)c(=O)c1Br
InChIInChI=1S/C7H7BrF2N2O/c1-4-6(8)7(13)12(3-11-4)2-5(9)10/h3,5H,2H2,1H3
InChIKeyBKKRZWBJCRZDQC-UHFFFAOYSA-N
XLogP1.58
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.05
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-(2,2-difluoroethyl)-6-methylpyrimidin-4-one?
The IUPAC name of 5-bromo-3-(2,2-difluoroethyl)-6-methylpyrimidin-4-one (CID 66310885) is 5-bromo-3-(2,2-difluoroethyl)-6-methylpyrimidin-4-one.
What is the SMILES notation for 5-bromo-3-(2,2-difluoroethyl)-6-methylpyrimidin-4-one?
The canonical SMILES for 5-bromo-3-(2,2-difluoroethyl)-6-methylpyrimidin-4-one is Cc1ncn(CC(F)F)c(=O)c1Br.
What is the InChIKey of 5-bromo-3-(2,2-difluoroethyl)-6-methylpyrimidin-4-one?
The InChIKey is BKKRZWBJCRZDQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7BrF2N2O/c1-4-6(8)7(13)12(3-11-4)2-5(9)10/h3,5H,2H2,1H3.
What are the key properties of 5-bromo-3-(2,2-difluoroethyl)-6-methylpyrimidin-4-one?
5-bromo-3-(2,2-difluoroethyl)-6-methylpyrimidin-4-one has a molecular weight of 253.05 g/mol, XLogP of 1.58, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-(2,2-difluoroethyl)-6-methylpyrimidin-4-one is sourced from PubChem (CID 66310885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).