8H-pyrimido[4,5-c]azepine

C8H7N3 — CID 45080292

IUPAC8H-pyrimido[4,5-c]azepine
SMILESC1=CNC=c2ncncc2=C1
InChIInChI=1S/C8H7N3/c1-2-7-4-10-6-11-8(7)5-9-3-1/h1-6,9H
InChIKeyVJEMZFPKYVTKRM-UHFFFAOYSA-N
MW145.16 g/mol
LogP-0.89
Rot. Bonds

About 8H-pyrimido[4,5-c]azepine

8H-pyrimido[4,5-c]azepine (PubChem CID 45080292) has the molecular formula C8H7N3 and a molecular weight of 145.16 g/mol. Its IUPAC name is 8H-pyrimido[4,5-c]azepine.

Molecular Properties

Compound Name8H-pyrimido[4,5-c]azepine
PubChem CID45080292
Molecular FormulaC8H7N3
Molecular Weight145.16 g/mol
Exact Mass145.06
IUPAC Name8H-pyrimido[4,5-c]azepine
SMILESC1=CNC=c2ncncc2=C1
InChIInChI=1S/C8H7N3/c1-2-7-4-10-6-11-8(7)5-9-3-1/h1-6,9H
InChIKeyVJEMZFPKYVTKRM-UHFFFAOYSA-N
XLogP-0.89
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500145.16
LogP ≤ 5-0.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 8H-pyrimido[4,5-c]azepine?
The IUPAC name of 8H-pyrimido[4,5-c]azepine (CID 45080292) is 8H-pyrimido[4,5-c]azepine.
What is the SMILES notation for 8H-pyrimido[4,5-c]azepine?
The canonical SMILES for 8H-pyrimido[4,5-c]azepine is C1=CNC=c2ncncc2=C1.
What is the InChIKey of 8H-pyrimido[4,5-c]azepine?
The InChIKey is VJEMZFPKYVTKRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7N3/c1-2-7-4-10-6-11-8(7)5-9-3-1/h1-6,9H.
What are the key properties of 8H-pyrimido[4,5-c]azepine?
8H-pyrimido[4,5-c]azepine has a molecular weight of 145.16 g/mol, XLogP of -0.89, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8H-pyrimido[4,5-c]azepine is sourced from PubChem (CID 45080292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).