pyrimido[1,6-a]azepine

C9H8N2 — CID 71346883

IUPACpyrimido[1,6-a]azepine
SMILESC1=CC=C2C=CN=CN2C=C1
InChIInChI=1S/C9H8N2/c1-2-4-9-5-6-10-8-11(9)7-3-1/h1-8H
InChIKeyLYCQBQASJFTYLU-UHFFFAOYSA-N
MW144.18 g/mol
LogP1.81
Rot. Bonds

About pyrimido[1,6-a]azepine

pyrimido[1,6-a]azepine (PubChem CID 71346883) has the molecular formula C9H8N2 and a molecular weight of 144.18 g/mol. Its IUPAC name is pyrimido[1,6-a]azepine.

Molecular Properties

Compound Namepyrimido[1,6-a]azepine
PubChem CID71346883
Molecular FormulaC9H8N2
Molecular Weight144.18 g/mol
Exact Mass144.07
IUPAC Namepyrimido[1,6-a]azepine
SMILESC1=CC=C2C=CN=CN2C=C1
InChIInChI=1S/C9H8N2/c1-2-4-9-5-6-10-8-11(9)7-3-1/h1-8H
InChIKeyLYCQBQASJFTYLU-UHFFFAOYSA-N
XLogP1.81
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.18
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze pyrimido[1,6-a]azepine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of pyrimido[1,6-a]azepine?
The IUPAC name of pyrimido[1,6-a]azepine (CID 71346883) is pyrimido[1,6-a]azepine.
What is the SMILES notation for pyrimido[1,6-a]azepine?
The canonical SMILES for pyrimido[1,6-a]azepine is C1=CC=C2C=CN=CN2C=C1.
What is the InChIKey of pyrimido[1,6-a]azepine?
The InChIKey is LYCQBQASJFTYLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2/c1-2-4-9-5-6-10-8-11(9)7-3-1/h1-8H.
What are the key properties of pyrimido[1,6-a]azepine?
pyrimido[1,6-a]azepine has a molecular weight of 144.18 g/mol, XLogP of 1.81, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for pyrimido[1,6-a]azepine is sourced from PubChem (CID 71346883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).