6H-pyrimido[5,4-c]azepine

C8H7N3 — CID 45080176

IUPAC6H-pyrimido[5,4-c]azepine
SMILESC1=CNC=c2cncnc2=C1
InChIInChI=1S/C8H7N3/c1-2-8-7(4-9-3-1)5-10-6-11-8/h1-6,9H
InChIKeyWJOUHRVVWOCGCT-UHFFFAOYSA-N
MW145.16 g/mol
LogP-0.89
Rot. Bonds

About 6H-pyrimido[5,4-c]azepine

6H-pyrimido[5,4-c]azepine (PubChem CID 45080176) has the molecular formula C8H7N3 and a molecular weight of 145.16 g/mol. Its IUPAC name is 6H-pyrimido[5,4-c]azepine.

Molecular Properties

Compound Name6H-pyrimido[5,4-c]azepine
PubChem CID45080176
Molecular FormulaC8H7N3
Molecular Weight145.16 g/mol
Exact Mass145.06
IUPAC Name6H-pyrimido[5,4-c]azepine
SMILESC1=CNC=c2cncnc2=C1
InChIInChI=1S/C8H7N3/c1-2-8-7(4-9-3-1)5-10-6-11-8/h1-6,9H
InChIKeyWJOUHRVVWOCGCT-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 6H-pyrimido[5,4-c]azepine?
The IUPAC name of 6H-pyrimido[5,4-c]azepine (CID 45080176) is 6H-pyrimido[5,4-c]azepine.
What is the SMILES notation for 6H-pyrimido[5,4-c]azepine?
The canonical SMILES for 6H-pyrimido[5,4-c]azepine is C1=CNC=c2cncnc2=C1.
What is the InChIKey of 6H-pyrimido[5,4-c]azepine?
The InChIKey is WJOUHRVVWOCGCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7N3/c1-2-8-7(4-9-3-1)5-10-6-11-8/h1-6,9H.
What are the key properties of 6H-pyrimido[5,4-c]azepine?
6H-pyrimido[5,4-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 6H-pyrimido[5,4-c]azepine is sourced from PubChem (CID 45080176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).