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

C8H7N3 — CID 45080383

IUPAC5H-pyrimido[4,5-d]azepine
SMILESC1=Cc2ncncc2CC=N1
InChIInChI=1S/C8H7N3/c1-3-9-4-2-8-7(1)5-10-6-11-8/h2-6H,1H2
InChIKeyMVRUFZYNGWOTGR-UHFFFAOYSA-N
MW145.16 g/mol
LogP1.07
Rot. Bonds

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

5H-pyrimido[4,5-d]azepine (PubChem CID 45080383) has the molecular formula C8H7N3 and a molecular weight of 145.16 g/mol. Its IUPAC name is 5H-pyrimido[4,5-d]azepine.

Molecular Properties

Compound Name5H-pyrimido[4,5-d]azepine
PubChem CID45080383
Molecular FormulaC8H7N3
Molecular Weight145.16 g/mol
Exact Mass145.06
IUPAC Name5H-pyrimido[4,5-d]azepine
SMILESC1=Cc2ncncc2CC=N1
InChIInChI=1S/C8H7N3/c1-3-9-4-2-8-7(1)5-10-6-11-8/h2-6H,1H2
InChIKeyMVRUFZYNGWOTGR-UHFFFAOYSA-N
XLogP1.07
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 ≤ 51.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5H-pyrimido[4,5-d]azepine?
The IUPAC name of 5H-pyrimido[4,5-d]azepine (CID 45080383) is 5H-pyrimido[4,5-d]azepine.
What is the SMILES notation for 5H-pyrimido[4,5-d]azepine?
The canonical SMILES for 5H-pyrimido[4,5-d]azepine is C1=Cc2ncncc2CC=N1.
What is the InChIKey of 5H-pyrimido[4,5-d]azepine?
The InChIKey is MVRUFZYNGWOTGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7N3/c1-3-9-4-2-8-7(1)5-10-6-11-8/h2-6H,1H2.
What are the key properties of 5H-pyrimido[4,5-d]azepine?
5H-pyrimido[4,5-d]azepine has a molecular weight of 145.16 g/mol, XLogP of 1.07, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5H-pyrimido[4,5-d]azepine is sourced from PubChem (CID 45080383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).