5-bromo-2-methyl-3-(4,4,4-trifluorobutyl)pyrimidin-4-one

C9H10BrF3N2O — CID 115517829

IUPAC5-bromo-2-methyl-3-(4,4,4-trifluorobutyl)pyrimidin-4-one
SMILESCc1ncc(Br)c(=O)n1CCCC(F)(F)F
InChIInChI=1S/C9H10BrF3N2O/c1-6-14-5-7(10)8(16)15(6)4-2-3-9(11,12)13/h5H,2-4H2,1H3
InChIKeyMNCZLEMQFXBOAH-UHFFFAOYSA-N
MW299.09 g/mol
LogP2.66
Rot. Bonds3

About 5-bromo-2-methyl-3-(4,4,4-trifluorobutyl)pyrimidin-4-one

5-bromo-2-methyl-3-(4,4,4-trifluorobutyl)pyrimidin-4-one (PubChem CID 115517829) has the molecular formula C9H10BrF3N2O and a molecular weight of 299.09 g/mol. Its IUPAC name is 5-bromo-2-methyl-3-(4,4,4-trifluorobutyl)pyrimidin-4-one.

Molecular Properties

Compound Name5-bromo-2-methyl-3-(4,4,4-trifluorobutyl)pyrimidin-4-one
PubChem CID115517829
Molecular FormulaC9H10BrF3N2O
Molecular Weight299.09 g/mol
Exact Mass297.99
IUPAC Name5-bromo-2-methyl-3-(4,4,4-trifluorobutyl)pyrimidin-4-one
SMILESCc1ncc(Br)c(=O)n1CCCC(F)(F)F
InChIInChI=1S/C9H10BrF3N2O/c1-6-14-5-7(10)8(16)15(6)4-2-3-9(11,12)13/h5H,2-4H2,1H3
InChIKeyMNCZLEMQFXBOAH-UHFFFAOYSA-N
XLogP2.66
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.09
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5-Bromo-3-(2,2,2-trifluoroethyl)-3,4-dihydropyrimidin-4-one
CID 66307880
5-Bromo-3-(2,2-difluoroethyl)pyrimidin-4-one
CID 66308916
(5-Bromo-2-methyl-6-oxopyrimidin-1-yl)methyl-trifluoroboranuide
CID 66307791
5-Bromo-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]pyrimidin-4-one
CID 66307965
3-(3-Amino-1,1,1-trifluoropropan-2-yl)-5-bromo-2-methylpyrimidin-4-one
CID 66308367
5-Bromo-3-(difluoromethyl)-2-methylpyrimidin-4-one
CID 66308585
5-Bromo-2-methyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-one
CID 66308594
5-Bromo-2-methyl-3-[2-(2,2,2-trifluoroethylamino)ethyl]pyrimidin-4-one
CID 66310316
5-Bromo-3-(2,2-difluoroethyl)-2-methylpyrimidin-4-one
CID 66310714
5-Bromo-2-methyl-3-(2,2,2-trifluoroethyl)pyrimidin-4-one
CID 66310721
5-Bromo-2-methyl-3-[2-(trifluoromethoxy)ethyl]pyrimidin-4-one
CID 66310723
5-Bromo-3-(3,3,3-trifluoropropyl)pyrimidin-4-one
CID 66310852

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-methyl-3-(4,4,4-trifluorobutyl)pyrimidin-4-one?
The IUPAC name of 5-bromo-2-methyl-3-(4,4,4-trifluorobutyl)pyrimidin-4-one (CID 115517829) is 5-bromo-2-methyl-3-(4,4,4-trifluorobutyl)pyrimidin-4-one.
What is the SMILES notation for 5-bromo-2-methyl-3-(4,4,4-trifluorobutyl)pyrimidin-4-one?
The canonical SMILES for 5-bromo-2-methyl-3-(4,4,4-trifluorobutyl)pyrimidin-4-one is Cc1ncc(Br)c(=O)n1CCCC(F)(F)F.
What is the InChIKey of 5-bromo-2-methyl-3-(4,4,4-trifluorobutyl)pyrimidin-4-one?
The InChIKey is MNCZLEMQFXBOAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrF3N2O/c1-6-14-5-7(10)8(16)15(6)4-2-3-9(11,12)13/h5H,2-4H2,1H3.
What are the key properties of 5-bromo-2-methyl-3-(4,4,4-trifluorobutyl)pyrimidin-4-one?
5-bromo-2-methyl-3-(4,4,4-trifluorobutyl)pyrimidin-4-one has a molecular weight of 299.09 g/mol, XLogP of 2.66, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-methyl-3-(4,4,4-trifluorobutyl)pyrimidin-4-one is sourced from PubChem (CID 115517829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).