5-bromo-3-(3,3-difluorocyclobutyl)pyrimidin-4-one

C8H7BrF2N2O — CID 166981877

IUPAC5-bromo-3-(3,3-difluorocyclobutyl)pyrimidin-4-one
SMILESO=c1c(Br)cncn1C1CC(F)(F)C1
InChIInChI=1S/C8H7BrF2N2O/c9-6-3-12-4-13(7(6)14)5-1-8(10,11)2-5/h3-5H,1-2H2
InChIKeyKCFUWWKOXZUKJU-UHFFFAOYSA-N
MW265.06 g/mol
LogP1.98
Rot. Bonds1

About 5-bromo-3-(3,3-difluorocyclobutyl)pyrimidin-4-one

5-bromo-3-(3,3-difluorocyclobutyl)pyrimidin-4-one (PubChem CID 166981877) has the molecular formula C8H7BrF2N2O and a molecular weight of 265.06 g/mol. Its IUPAC name is 5-bromo-3-(3,3-difluorocyclobutyl)pyrimidin-4-one.

Molecular Properties

Compound Name5-bromo-3-(3,3-difluorocyclobutyl)pyrimidin-4-one
PubChem CID166981877
Molecular FormulaC8H7BrF2N2O
Molecular Weight265.06 g/mol
Exact Mass263.97
IUPAC Name5-bromo-3-(3,3-difluorocyclobutyl)pyrimidin-4-one
SMILESO=c1c(Br)cncn1C1CC(F)(F)C1
InChIInChI=1S/C8H7BrF2N2O/c9-6-3-12-4-13(7(6)14)5-1-8(10,11)2-5/h3-5H,1-2H2
InChIKeyKCFUWWKOXZUKJU-UHFFFAOYSA-N
XLogP1.98
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.06
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-(3,3-difluorocyclobutyl)pyrimidin-4-one?
The IUPAC name of 5-bromo-3-(3,3-difluorocyclobutyl)pyrimidin-4-one (CID 166981877) is 5-bromo-3-(3,3-difluorocyclobutyl)pyrimidin-4-one.
What is the SMILES notation for 5-bromo-3-(3,3-difluorocyclobutyl)pyrimidin-4-one?
The canonical SMILES for 5-bromo-3-(3,3-difluorocyclobutyl)pyrimidin-4-one is O=c1c(Br)cncn1C1CC(F)(F)C1.
What is the InChIKey of 5-bromo-3-(3,3-difluorocyclobutyl)pyrimidin-4-one?
The InChIKey is KCFUWWKOXZUKJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BrF2N2O/c9-6-3-12-4-13(7(6)14)5-1-8(10,11)2-5/h3-5H,1-2H2.
What are the key properties of 5-bromo-3-(3,3-difluorocyclobutyl)pyrimidin-4-one?
5-bromo-3-(3,3-difluorocyclobutyl)pyrimidin-4-one has a molecular weight of 265.06 g/mol, XLogP of 1.98, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-(3,3-difluorocyclobutyl)pyrimidin-4-one is sourced from PubChem (CID 166981877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).