1,2,3,4,6,9,10,10a-octahydropyrimido[1,2-a]azepine

C9H16N2 — CID 69083671

IUPAC1,2,3,4,6,9,10,10a-octahydropyrimido[1,2-a]azepine
SMILESC1=CCN2CCCNC2CC1
InChIInChI=1S/C9H16N2/c1-2-5-9-10-6-4-8-11(9)7-3-1/h1,3,9-10H,2,4-8H2
InChIKeyVOUULNAYHDXGQY-UHFFFAOYSA-N
MW152.24 g/mol
LogP0.96
Rot. Bonds

About 1,2,3,4,6,9,10,10a-octahydropyrimido[1,2-a]azepine

1,2,3,4,6,9,10,10a-octahydropyrimido[1,2-a]azepine (PubChem CID 69083671) has the molecular formula C9H16N2 and a molecular weight of 152.24 g/mol. Its IUPAC name is 1,2,3,4,6,9,10,10a-octahydropyrimido[1,2-a]azepine.

Molecular Properties

Compound Name1,2,3,4,6,9,10,10a-octahydropyrimido[1,2-a]azepine
PubChem CID69083671
Molecular FormulaC9H16N2
Molecular Weight152.24 g/mol
Exact Mass152.13
IUPAC Name1,2,3,4,6,9,10,10a-octahydropyrimido[1,2-a]azepine
SMILESC1=CCN2CCCNC2CC1
InChIInChI=1S/C9H16N2/c1-2-5-9-10-6-4-8-11(9)7-3-1/h1,3,9-10H,2,4-8H2
InChIKeyVOUULNAYHDXGQY-UHFFFAOYSA-N
XLogP0.96
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.24
LogP ≤ 50.96
H-Bond Donors ≤ 51
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 1,2,3,4,6,9,10,10a-octahydropyrimido[1,2-a]azepine?
The IUPAC name of 1,2,3,4,6,9,10,10a-octahydropyrimido[1,2-a]azepine (CID 69083671) is 1,2,3,4,6,9,10,10a-octahydropyrimido[1,2-a]azepine.
What is the SMILES notation for 1,2,3,4,6,9,10,10a-octahydropyrimido[1,2-a]azepine?
The canonical SMILES for 1,2,3,4,6,9,10,10a-octahydropyrimido[1,2-a]azepine is C1=CCN2CCCNC2CC1.
What is the InChIKey of 1,2,3,4,6,9,10,10a-octahydropyrimido[1,2-a]azepine?
The InChIKey is VOUULNAYHDXGQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2/c1-2-5-9-10-6-4-8-11(9)7-3-1/h1,3,9-10H,2,4-8H2.
What are the key properties of 1,2,3,4,6,9,10,10a-octahydropyrimido[1,2-a]azepine?
1,2,3,4,6,9,10,10a-octahydropyrimido[1,2-a]azepine has a molecular weight of 152.24 g/mol, XLogP of 0.96, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,6,9,10,10a-octahydropyrimido[1,2-a]azepine is sourced from PubChem (CID 69083671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).