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

C8H7N3 — CID 45080348

IUPAC7H-pyrimido[4,5-d]azepine
SMILESC1=Cc2cncnc2C=CN1
InChIInChI=1S/C8H7N3/c1-3-9-4-2-8-7(1)5-10-6-11-8/h1-6,9H
InChIKeySEFYFAHQQLNRGX-UHFFFAOYSA-N
MW145.16 g/mol
LogP1.02
Rot. Bonds

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

7H-pyrimido[4,5-d]azepine (PubChem CID 45080348) has the molecular formula C8H7N3 and a molecular weight of 145.16 g/mol. Its IUPAC name is 7H-pyrimido[4,5-d]azepine.

Molecular Properties

Compound Name7H-pyrimido[4,5-d]azepine
PubChem CID45080348
Molecular FormulaC8H7N3
Molecular Weight145.16 g/mol
Exact Mass145.06
IUPAC Name7H-pyrimido[4,5-d]azepine
SMILESC1=Cc2cncnc2C=CN1
InChIInChI=1S/C8H7N3/c1-3-9-4-2-8-7(1)5-10-6-11-8/h1-6,9H
InChIKeySEFYFAHQQLNRGX-UHFFFAOYSA-N
XLogP1.02
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 ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7H-pyrimido[4,5-d]azepine?
The IUPAC name of 7H-pyrimido[4,5-d]azepine (CID 45080348) is 7H-pyrimido[4,5-d]azepine.
What is the SMILES notation for 7H-pyrimido[4,5-d]azepine?
The canonical SMILES for 7H-pyrimido[4,5-d]azepine is C1=Cc2cncnc2C=CN1.
What is the InChIKey of 7H-pyrimido[4,5-d]azepine?
The InChIKey is SEFYFAHQQLNRGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7N3/c1-3-9-4-2-8-7(1)5-10-6-11-8/h1-6,9H.
What are the key properties of 7H-pyrimido[4,5-d]azepine?
7H-pyrimido[4,5-d]azepine has a molecular weight of 145.16 g/mol, XLogP of 1.02, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7H-pyrimido[4,5-d]azepine is sourced from PubChem (CID 45080348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).