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

C13H14BrF3N2 — CID 141214871

IUPAC3-bromo-2-butyl-8-(trifluoromethyl)-4H-pyrido[1,2-a]pyrimidine
SMILESCCCCC1=C(Br)CN2C=CC(C(F)(F)F)=CC2=N1
InChIInChI=1S/C13H14BrF3N2/c1-2-3-4-11-10(14)8-19-6-5-9(13(15,16)17)7-12(19)18-11/h5-7H,2-4,8H2,1H3
InChIKeyVHSNLMRZFPCBMY-UHFFFAOYSA-N
MW335.17 g/mol
LogP4.51
Rot. Bonds3

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

3-bromo-2-butyl-8-(trifluoromethyl)-4H-pyrido[1,2-a]pyrimidine (PubChem CID 141214871) has the molecular formula C13H14BrF3N2 and a molecular weight of 335.17 g/mol. Its IUPAC name is 3-bromo-2-butyl-8-(trifluoromethyl)-4H-pyrido[1,2-a]pyrimidine.

Molecular Properties

Compound Name3-bromo-2-butyl-8-(trifluoromethyl)-4H-pyrido[1,2-a]pyrimidine
PubChem CID141214871
Molecular FormulaC13H14BrF3N2
Molecular Weight335.17 g/mol
Exact Mass334.03
IUPAC Name3-bromo-2-butyl-8-(trifluoromethyl)-4H-pyrido[1,2-a]pyrimidine
SMILESCCCCC1=C(Br)CN2C=CC(C(F)(F)F)=CC2=N1
InChIInChI=1S/C13H14BrF3N2/c1-2-3-4-11-10(14)8-19-6-5-9(13(15,16)17)7-12(19)18-11/h5-7H,2-4,8H2,1H3
InChIKeyVHSNLMRZFPCBMY-UHFFFAOYSA-N
XLogP4.51
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.17
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Ethane;7-ethyl-4-methylidene-2-(trifluoromethyl)pyrido[1,2-a]pyrimidine
CID 156746972
1-[3-bromo-2-(trifluoromethyl)-4H-pyrido[1,2-a]pyrimidin-7-yl]-N,N-dimethylmethanamine
CID 177778358
7-Ethyl-4-methylidene-2-(trifluoromethyl)pyrido[1,2-a]pyrimidine
CID 156746973
5-Bromo-2,8-diazatricyclo[8.5.0.03,8]pentadeca-1(15),2,4,6,9-pentaene
CID 67261781
3-bromo-2-butyl-4H-pyrido[1,2-a]pyrimidine
CID 141214894

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-butyl-8-(trifluoromethyl)-4H-pyrido[1,2-a]pyrimidine?
The IUPAC name of 3-bromo-2-butyl-8-(trifluoromethyl)-4H-pyrido[1,2-a]pyrimidine (CID 141214871) is 3-bromo-2-butyl-8-(trifluoromethyl)-4H-pyrido[1,2-a]pyrimidine.
What is the SMILES notation for 3-bromo-2-butyl-8-(trifluoromethyl)-4H-pyrido[1,2-a]pyrimidine?
The canonical SMILES for 3-bromo-2-butyl-8-(trifluoromethyl)-4H-pyrido[1,2-a]pyrimidine is CCCCC1=C(Br)CN2C=CC(C(F)(F)F)=CC2=N1.
What is the InChIKey of 3-bromo-2-butyl-8-(trifluoromethyl)-4H-pyrido[1,2-a]pyrimidine?
The InChIKey is VHSNLMRZFPCBMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrF3N2/c1-2-3-4-11-10(14)8-19-6-5-9(13(15,16)17)7-12(19)18-11/h5-7H,2-4,8H2,1H3.
What are the key properties of 3-bromo-2-butyl-8-(trifluoromethyl)-4H-pyrido[1,2-a]pyrimidine?
3-bromo-2-butyl-8-(trifluoromethyl)-4H-pyrido[1,2-a]pyrimidine has a molecular weight of 335.17 g/mol, XLogP of 4.51, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-butyl-8-(trifluoromethyl)-4H-pyrido[1,2-a]pyrimidine is sourced from PubChem (CID 141214871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).