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

C8H11N3 — CID 18948533

IUPAC6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]azepine
SMILESc1ncc2c(n1)NCCCC2
InChIInChI=1S/C8H11N3/c1-2-4-10-8-7(3-1)5-9-6-11-8/h5-6H,1-4H2,(H,9,10,11)
InChIKeyLFYHDXMQYUAWJJ-UHFFFAOYSA-N
MW149.20 g/mol
LogP1.22
Rot. Bonds

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

6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]azepine (PubChem CID 18948533) 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-b]azepine.

Molecular Properties

Compound Name6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]azepine
PubChem CID18948533
Molecular FormulaC8H11N3
Molecular Weight149.20 g/mol
Exact Mass149.10
IUPAC Name6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]azepine
SMILESc1ncc2c(n1)NCCCC2
InChIInChI=1S/C8H11N3/c1-2-4-10-8-7(3-1)5-9-6-11-8/h5-6H,1-4H2,(H,9,10,11)
InChIKeyLFYHDXMQYUAWJJ-UHFFFAOYSA-N
XLogP1.22
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 ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]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-b]azepine?
The IUPAC name of 6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]azepine (CID 18948533) is 6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]azepine.
What is the SMILES notation for 6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]azepine?
The canonical SMILES for 6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]azepine is c1ncc2c(n1)NCCCC2.
What is the InChIKey of 6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]azepine?
The InChIKey is LFYHDXMQYUAWJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3/c1-2-4-10-8-7(3-1)5-9-6-11-8/h5-6H,1-4H2,(H,9,10,11).
What are the key properties of 6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]azepine?
6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]azepine has a molecular weight of 149.20 g/mol, XLogP of 1.22, 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-b]azepine is sourced from PubChem (CID 18948533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).