3-bromo-2-butyl-8-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one

C13H12BrF3N2O — CID 68856711

IUPAC3-bromo-2-butyl-8-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one
SMILESCCCCc1nc2cc(C(F)(F)F)ccn2c(=O)c1Br
InChIInChI=1S/C13H12BrF3N2O/c1-2-3-4-9-11(14)12(20)19-6-5-8(13(15,16)17)7-10(19)18-9/h5-7H,2-4H2,1H3
InChIKeyXMFIASKXCYOOSC-UHFFFAOYSA-N
MW349.15 g/mol
LogP3.82
Rot. Bonds3

About 3-bromo-2-butyl-8-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one

3-bromo-2-butyl-8-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one (PubChem CID 68856711) has the molecular formula C13H12BrF3N2O and a molecular weight of 349.15 g/mol. Its IUPAC name is 3-bromo-2-butyl-8-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name3-bromo-2-butyl-8-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one
PubChem CID68856711
Molecular FormulaC13H12BrF3N2O
Molecular Weight349.15 g/mol
Exact Mass348.01
IUPAC Name3-bromo-2-butyl-8-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one
SMILESCCCCc1nc2cc(C(F)(F)F)ccn2c(=O)c1Br
InChIInChI=1S/C13H12BrF3N2O/c1-2-3-4-9-11(14)12(20)19-6-5-8(13(15,16)17)7-10(19)18-9/h5-7H,2-4H2,1H3
InChIKeyXMFIASKXCYOOSC-UHFFFAOYSA-N
XLogP3.82
TPSA34.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.15
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-butyl-8-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 3-bromo-2-butyl-8-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one (CID 68856711) is 3-bromo-2-butyl-8-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 3-bromo-2-butyl-8-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 3-bromo-2-butyl-8-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one is CCCCc1nc2cc(C(F)(F)F)ccn2c(=O)c1Br.
What is the InChIKey of 3-bromo-2-butyl-8-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one?
The InChIKey is XMFIASKXCYOOSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrF3N2O/c1-2-3-4-9-11(14)12(20)19-6-5-8(13(15,16)17)7-10(19)18-9/h5-7H,2-4H2,1H3.
What are the key properties of 3-bromo-2-butyl-8-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one?
3-bromo-2-butyl-8-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one has a molecular weight of 349.15 g/mol, XLogP of 3.82, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-butyl-8-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 68856711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).