5H-pyrimido[4,5-c]azepine

C8H7N3 — CID 67370173

IUPAC5H-pyrimido[4,5-c]azepine
SMILESC1=CN=Cc2ncncc2C1
InChIInChI=1S/C8H7N3/c1-2-7-4-10-6-11-8(7)5-9-3-1/h1,3-6H,2H2
InChIKeyMKVQNFCLGQBUSW-UHFFFAOYSA-N
MW145.16 g/mol
LogP0.97
Rot. Bonds

About 5H-pyrimido[4,5-c]azepine

5H-pyrimido[4,5-c]azepine (PubChem CID 67370173) has the molecular formula C8H7N3 and a molecular weight of 145.16 g/mol. Its IUPAC name is 5H-pyrimido[4,5-c]azepine.

Molecular Properties

Compound Name5H-pyrimido[4,5-c]azepine
PubChem CID67370173
Molecular FormulaC8H7N3
Molecular Weight145.16 g/mol
Exact Mass145.06
IUPAC Name5H-pyrimido[4,5-c]azepine
SMILESC1=CN=Cc2ncncc2C1
InChIInChI=1S/C8H7N3/c1-2-7-4-10-6-11-8(7)5-9-3-1/h1,3-6H,2H2
InChIKeyMKVQNFCLGQBUSW-UHFFFAOYSA-N
XLogP0.97
TPSA38.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500145.16
LogP ≤ 50.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 5H-pyrimido[4,5-c]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 5H-pyrimido[4,5-c]azepine?
The IUPAC name of 5H-pyrimido[4,5-c]azepine (CID 67370173) is 5H-pyrimido[4,5-c]azepine.
What is the SMILES notation for 5H-pyrimido[4,5-c]azepine?
The canonical SMILES for 5H-pyrimido[4,5-c]azepine is C1=CN=Cc2ncncc2C1.
What is the InChIKey of 5H-pyrimido[4,5-c]azepine?
The InChIKey is MKVQNFCLGQBUSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7N3/c1-2-7-4-10-6-11-8(7)5-9-3-1/h1,3-6H,2H2.
What are the key properties of 5H-pyrimido[4,5-c]azepine?
5H-pyrimido[4,5-c]azepine has a molecular weight of 145.16 g/mol, XLogP of 0.97, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5H-pyrimido[4,5-c]azepine is sourced from PubChem (CID 67370173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).