2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-6-amine

C9H17N3 — CID 23513305

IUPAC2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-6-amine
SMILESNC1CCCCC2=NCCCN21
InChIInChI=1S/C9H17N3/c10-8-4-1-2-5-9-11-6-3-7-12(8)9/h8H,1-7,10H2
InChIKeyYCNYPSPCROPLMZ-UHFFFAOYSA-N
MW167.26 g/mol
LogP0.95
Rot. Bonds

About 2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-6-amine

2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-6-amine (PubChem CID 23513305) has the molecular formula C9H17N3 and a molecular weight of 167.26 g/mol. Its IUPAC name is 2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-6-amine.

Molecular Properties

Compound Name2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-6-amine
PubChem CID23513305
Molecular FormulaC9H17N3
Molecular Weight167.26 g/mol
Exact Mass167.14
IUPAC Name2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-6-amine
SMILESNC1CCCCC2=NCCCN21
InChIInChI=1S/C9H17N3/c10-8-4-1-2-5-9-11-6-3-7-12(8)9/h8H,1-7,10H2
InChIKeyYCNYPSPCROPLMZ-UHFFFAOYSA-N
XLogP0.95
TPSA41.62 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.26
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-6-amine?
The IUPAC name of 2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-6-amine (CID 23513305) is 2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-6-amine.
What is the SMILES notation for 2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-6-amine?
The canonical SMILES for 2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-6-amine is NC1CCCCC2=NCCCN21.
What is the InChIKey of 2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-6-amine?
The InChIKey is YCNYPSPCROPLMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3/c10-8-4-1-2-5-9-11-6-3-7-12(8)9/h8H,1-7,10H2.
What are the key properties of 2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-6-amine?
2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-6-amine has a molecular weight of 167.26 g/mol, XLogP of 0.95, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-6-amine is sourced from PubChem (CID 23513305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).