2-(2-ethenyl-4-methylpentyl)-2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine

C17H30N2 — CID 123159409

IUPAC2-(2-ethenyl-4-methylpentyl)-2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine
SMILESC=CC(CC(C)C)CC1CCN2CCCCCC2=N1
InChIInChI=1S/C17H30N2/c1-4-15(12-14(2)3)13-16-9-11-19-10-7-5-6-8-17(19)18-16/h4,14-16H,1,5-13H2,2-3H3
InChIKeyPGRQTDGMTYLREO-UHFFFAOYSA-N
MW262.44 g/mol
LogP4.27
Rot. Bonds5

About 2-(2-ethenyl-4-methylpentyl)-2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine

2-(2-ethenyl-4-methylpentyl)-2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine (PubChem CID 123159409) has the molecular formula C17H30N2 and a molecular weight of 262.44 g/mol. Its IUPAC name is 2-(2-ethenyl-4-methylpentyl)-2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine.

Molecular Properties

Compound Name2-(2-ethenyl-4-methylpentyl)-2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine
PubChem CID123159409
Molecular FormulaC17H30N2
Molecular Weight262.44 g/mol
Exact Mass262.24
IUPAC Name2-(2-ethenyl-4-methylpentyl)-2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine
SMILESC=CC(CC(C)C)CC1CCN2CCCCCC2=N1
InChIInChI=1S/C17H30N2/c1-4-15(12-14(2)3)13-16-9-11-19-10-7-5-6-8-17(19)18-16/h4,14-16H,1,5-13H2,2-3H3
InChIKeyPGRQTDGMTYLREO-UHFFFAOYSA-N
XLogP4.27
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.44
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-ethenyl-4-methylpentyl)-2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine?
The IUPAC name of 2-(2-ethenyl-4-methylpentyl)-2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine (CID 123159409) is 2-(2-ethenyl-4-methylpentyl)-2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine.
What is the SMILES notation for 2-(2-ethenyl-4-methylpentyl)-2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine?
The canonical SMILES for 2-(2-ethenyl-4-methylpentyl)-2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine is C=CC(CC(C)C)CC1CCN2CCCCCC2=N1.
What is the InChIKey of 2-(2-ethenyl-4-methylpentyl)-2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine?
The InChIKey is PGRQTDGMTYLREO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N2/c1-4-15(12-14(2)3)13-16-9-11-19-10-7-5-6-8-17(19)18-16/h4,14-16H,1,5-13H2,2-3H3.
What are the key properties of 2-(2-ethenyl-4-methylpentyl)-2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine?
2-(2-ethenyl-4-methylpentyl)-2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine has a molecular weight of 262.44 g/mol, XLogP of 4.27, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethenyl-4-methylpentyl)-2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine is sourced from PubChem (CID 123159409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).