7H-pyrimido[4,5-b]azepine

C8H7N3 — CID 54228713

IUPAC7H-pyrimido[4,5-b]azepine
SMILESC1=Cc2cncnc2N=CC1
InChIInChI=1S/C8H7N3/c1-2-4-10-8-7(3-1)5-9-6-11-8/h1,3-6H,2H2
InChIKeyQHRKZLJFQQMGSW-UHFFFAOYSA-N
MW145.16 g/mol
LogP1.60
Rot. Bonds

About 7H-pyrimido[4,5-b]azepine

7H-pyrimido[4,5-b]azepine (PubChem CID 54228713) has the molecular formula C8H7N3 and a molecular weight of 145.16 g/mol. Its IUPAC name is 7H-pyrimido[4,5-b]azepine.

Molecular Properties

Compound Name7H-pyrimido[4,5-b]azepine
PubChem CID54228713
Molecular FormulaC8H7N3
Molecular Weight145.16 g/mol
Exact Mass145.06
IUPAC Name7H-pyrimido[4,5-b]azepine
SMILESC1=Cc2cncnc2N=CC1
InChIInChI=1S/C8H7N3/c1-2-4-10-8-7(3-1)5-9-6-11-8/h1,3-6H,2H2
InChIKeyQHRKZLJFQQMGSW-UHFFFAOYSA-N
XLogP1.60
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 ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7H-pyrimido[4,5-b]azepine?
The IUPAC name of 7H-pyrimido[4,5-b]azepine (CID 54228713) is 7H-pyrimido[4,5-b]azepine.
What is the SMILES notation for 7H-pyrimido[4,5-b]azepine?
The canonical SMILES for 7H-pyrimido[4,5-b]azepine is C1=Cc2cncnc2N=CC1.
What is the InChIKey of 7H-pyrimido[4,5-b]azepine?
The InChIKey is QHRKZLJFQQMGSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7N3/c1-2-4-10-8-7(3-1)5-9-6-11-8/h1,3-6H,2H2.
What are the key properties of 7H-pyrimido[4,5-b]azepine?
7H-pyrimido[4,5-b]azepine has a molecular weight of 145.16 g/mol, XLogP of 1.60, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7H-pyrimido[4,5-b]azepine is sourced from PubChem (CID 54228713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).