5-bromo-4,6-dimethyl-1-(4,4,4-trifluorobutyl)pyrimidin-2-one

C10H12BrF3N2O — CID 115517834

IUPAC5-bromo-4,6-dimethyl-1-(4,4,4-trifluorobutyl)pyrimidin-2-one
SMILESCc1nc(=O)n(CCCC(F)(F)F)c(C)c1Br
InChIInChI=1S/C10H12BrF3N2O/c1-6-8(11)7(2)16(9(17)15-6)5-3-4-10(12,13)14/h3-5H2,1-2H3
InChIKeyIPXHOXZOUOMDIK-UHFFFAOYSA-N
MW313.12 g/mol
LogP2.97
Rot. Bonds3

About 5-bromo-4,6-dimethyl-1-(4,4,4-trifluorobutyl)pyrimidin-2-one

5-bromo-4,6-dimethyl-1-(4,4,4-trifluorobutyl)pyrimidin-2-one (PubChem CID 115517834) has the molecular formula C10H12BrF3N2O and a molecular weight of 313.12 g/mol. Its IUPAC name is 5-bromo-4,6-dimethyl-1-(4,4,4-trifluorobutyl)pyrimidin-2-one.

Molecular Properties

Compound Name5-bromo-4,6-dimethyl-1-(4,4,4-trifluorobutyl)pyrimidin-2-one
PubChem CID115517834
Molecular FormulaC10H12BrF3N2O
Molecular Weight313.12 g/mol
Exact Mass312.01
IUPAC Name5-bromo-4,6-dimethyl-1-(4,4,4-trifluorobutyl)pyrimidin-2-one
SMILESCc1nc(=O)n(CCCC(F)(F)F)c(C)c1Br
InChIInChI=1S/C10H12BrF3N2O/c1-6-8(11)7(2)16(9(17)15-6)5-3-4-10(12,13)14/h3-5H2,1-2H3
InChIKeyIPXHOXZOUOMDIK-UHFFFAOYSA-N
XLogP2.97
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.12
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-4,6-dimethyl-1-(4,4,4-trifluorobutyl)pyrimidin-2-one?
The IUPAC name of 5-bromo-4,6-dimethyl-1-(4,4,4-trifluorobutyl)pyrimidin-2-one (CID 115517834) is 5-bromo-4,6-dimethyl-1-(4,4,4-trifluorobutyl)pyrimidin-2-one.
What is the SMILES notation for 5-bromo-4,6-dimethyl-1-(4,4,4-trifluorobutyl)pyrimidin-2-one?
The canonical SMILES for 5-bromo-4,6-dimethyl-1-(4,4,4-trifluorobutyl)pyrimidin-2-one is Cc1nc(=O)n(CCCC(F)(F)F)c(C)c1Br.
What is the InChIKey of 5-bromo-4,6-dimethyl-1-(4,4,4-trifluorobutyl)pyrimidin-2-one?
The InChIKey is IPXHOXZOUOMDIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrF3N2O/c1-6-8(11)7(2)16(9(17)15-6)5-3-4-10(12,13)14/h3-5H2,1-2H3.
What are the key properties of 5-bromo-4,6-dimethyl-1-(4,4,4-trifluorobutyl)pyrimidin-2-one?
5-bromo-4,6-dimethyl-1-(4,4,4-trifluorobutyl)pyrimidin-2-one has a molecular weight of 313.12 g/mol, XLogP of 2.97, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4,6-dimethyl-1-(4,4,4-trifluorobutyl)pyrimidin-2-one is sourced from PubChem (CID 115517834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).