6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine

C8H11N3 — CID 22620753

IUPAC6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine
SMILESc1ncc2c(n1)CCNCC2
InChIInChI=1S/C8H11N3/c1-3-9-4-2-8-7(1)5-10-6-11-8/h5-6,9H,1-4H2
InChIKeyGSBPAKVXTRJZPG-UHFFFAOYSA-N
MW149.20 g/mol
LogP0.16
Rot. Bonds

About 6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine

6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine (PubChem CID 22620753) has the molecular formula C8H11N3 and a molecular weight of 149.20 g/mol. Its IUPAC name is 6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine.

Molecular Properties

Compound Name6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine
PubChem CID22620753
Molecular FormulaC8H11N3
Molecular Weight149.20 g/mol
Exact Mass149.10
IUPAC Name6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine
SMILESc1ncc2c(n1)CCNCC2
InChIInChI=1S/C8H11N3/c1-3-9-4-2-8-7(1)5-10-6-11-8/h5-6,9H,1-4H2
InChIKeyGSBPAKVXTRJZPG-UHFFFAOYSA-N
XLogP0.16
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.20
LogP ≤ 50.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]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 6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine?
The IUPAC name of 6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine (CID 22620753) is 6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine.
What is the SMILES notation for 6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine?
The canonical SMILES for 6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine is c1ncc2c(n1)CCNCC2.
What is the InChIKey of 6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine?
The InChIKey is GSBPAKVXTRJZPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3/c1-3-9-4-2-8-7(1)5-10-6-11-8/h5-6,9H,1-4H2.
What are the key properties of 6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine?
6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine has a molecular weight of 149.20 g/mol, XLogP of 0.16, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine is sourced from PubChem (CID 22620753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).