5-[3-(2,3,4,6,7,8,9,9a-octahydro-1H-pyrido[1,2-a]pyrazin-3-yl)-4-ethylphenyl]-3-bromopyridin-2-amine

C21H27BrN4 — CID 155744989

IUPAC5-[3-(2,3,4,6,7,8,9,9a-octahydro-1H-pyrido[1,2-a]pyrazin-3-yl)-4-ethylphenyl]-3-bromopyridin-2-amine
SMILESCCc1ccc(-c2cnc(N)c(Br)c2)cc1C1CN2CCCCC2CN1
InChIInChI=1S/C21H27BrN4/c1-2-14-6-7-15(16-10-19(22)21(23)25-11-16)9-18(14)20-13-26-8-4-3-5-17(26)12-24-20/h6-7,9-11,17,20,24H,2-5,8,12-13H2,1H3,(H2,23,25)
InChIKeyVIOAIZKGCRQGOO-UHFFFAOYSA-N
MW415.38 g/mol
LogP4.15
Rot. Bonds3

About 5-[3-(2,3,4,6,7,8,9,9a-octahydro-1H-pyrido[1,2-a]pyrazin-3-yl)-4-ethylphenyl]-3-bromopyridin-2-amine

5-[3-(2,3,4,6,7,8,9,9a-octahydro-1H-pyrido[1,2-a]pyrazin-3-yl)-4-ethylphenyl]-3-bromopyridin-2-amine (PubChem CID 155744989) has the molecular formula C21H27BrN4 and a molecular weight of 415.38 g/mol. Its IUPAC name is 5-[3-(2,3,4,6,7,8,9,9a-octahydro-1H-pyrido[1,2-a]pyrazin-3-yl)-4-ethylphenyl]-3-bromopyridin-2-amine.

Molecular Properties

Compound Name5-[3-(2,3,4,6,7,8,9,9a-octahydro-1H-pyrido[1,2-a]pyrazin-3-yl)-4-ethylphenyl]-3-bromopyridin-2-amine
PubChem CID155744989
Molecular FormulaC21H27BrN4
Molecular Weight415.38 g/mol
Exact Mass414.14
IUPAC Name5-[3-(2,3,4,6,7,8,9,9a-octahydro-1H-pyrido[1,2-a]pyrazin-3-yl)-4-ethylphenyl]-3-bromopyridin-2-amine
SMILESCCc1ccc(-c2cnc(N)c(Br)c2)cc1C1CN2CCCCC2CN1
InChIInChI=1S/C21H27BrN4/c1-2-14-6-7-15(16-10-19(22)21(23)25-11-16)9-18(14)20-13-26-8-4-3-5-17(26)12-24-20/h6-7,9-11,17,20,24H,2-5,8,12-13H2,1H3,(H2,23,25)
InChIKeyVIOAIZKGCRQGOO-UHFFFAOYSA-N
XLogP4.15
TPSA54.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.38
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 5-[3-(2,3,4,6,7,8,9,9a-octahydro-1H-pyrido[1,2-a]pyrazin-3-yl)-4-ethylphenyl]-3-bromopyridin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(2,3,4,6,7,8,9,9a-octahydro-1H-pyrido[1,2-a]pyrazin-3-yl)-4-ethylphenyl]-3-bromopyridin-2-amine?
The IUPAC name of 5-[3-(2,3,4,6,7,8,9,9a-octahydro-1H-pyrido[1,2-a]pyrazin-3-yl)-4-ethylphenyl]-3-bromopyridin-2-amine (CID 155744989) is 5-[3-(2,3,4,6,7,8,9,9a-octahydro-1H-pyrido[1,2-a]pyrazin-3-yl)-4-ethylphenyl]-3-bromopyridin-2-amine.
What is the SMILES notation for 5-[3-(2,3,4,6,7,8,9,9a-octahydro-1H-pyrido[1,2-a]pyrazin-3-yl)-4-ethylphenyl]-3-bromopyridin-2-amine?
The canonical SMILES for 5-[3-(2,3,4,6,7,8,9,9a-octahydro-1H-pyrido[1,2-a]pyrazin-3-yl)-4-ethylphenyl]-3-bromopyridin-2-amine is CCc1ccc(-c2cnc(N)c(Br)c2)cc1C1CN2CCCCC2CN1.
What is the InChIKey of 5-[3-(2,3,4,6,7,8,9,9a-octahydro-1H-pyrido[1,2-a]pyrazin-3-yl)-4-ethylphenyl]-3-bromopyridin-2-amine?
The InChIKey is VIOAIZKGCRQGOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27BrN4/c1-2-14-6-7-15(16-10-19(22)21(23)25-11-16)9-18(14)20-13-26-8-4-3-5-17(26)12-24-20/h6-7,9-11,17,20,24H,2-5,8,12-13H2,1H3,(H2,23,25).
What are the key properties of 5-[3-(2,3,4,6,7,8,9,9a-octahydro-1H-pyrido[1,2-a]pyrazin-3-yl)-4-ethylphenyl]-3-bromopyridin-2-amine?
5-[3-(2,3,4,6,7,8,9,9a-octahydro-1H-pyrido[1,2-a]pyrazin-3-yl)-4-ethylphenyl]-3-bromopyridin-2-amine has a molecular weight of 415.38 g/mol, XLogP of 4.15, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(2,3,4,6,7,8,9,9a-octahydro-1H-pyrido[1,2-a]pyrazin-3-yl)-4-ethylphenyl]-3-bromopyridin-2-amine is sourced from PubChem (CID 155744989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).