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

C8H7N3 — CID 123841245

IUPAC6H-pyrimido[4,5-c]azepine
SMILESC1=NC=c2ncncc2=CC1
InChIInChI=1S/C8H7N3/c1-2-7-4-10-6-11-8(7)5-9-3-1/h2-6H,1H2
InChIKeyFUGFTBSHJBDQCH-UHFFFAOYSA-N
MW145.16 g/mol
LogP-0.53
Rot. Bonds

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

6H-pyrimido[4,5-c]azepine (PubChem CID 123841245) has the molecular formula C8H7N3 and a molecular weight of 145.16 g/mol. Its IUPAC name is 6H-pyrimido[4,5-c]azepine.

Molecular Properties

Compound Name6H-pyrimido[4,5-c]azepine
PubChem CID123841245
Molecular FormulaC8H7N3
Molecular Weight145.16 g/mol
Exact Mass145.06
IUPAC Name6H-pyrimido[4,5-c]azepine
SMILESC1=NC=c2ncncc2=CC1
InChIInChI=1S/C8H7N3/c1-2-7-4-10-6-11-8(7)5-9-3-1/h2-6H,1H2
InChIKeyFUGFTBSHJBDQCH-UHFFFAOYSA-N
XLogP-0.53
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 ≤ 5-0.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Imidazobenzazepine
CID 67235958
Imidazolo-1,4-Benzodiazepin
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Pyrazolo[4',3':5,6]pyrido[3,2-b]azepine
CID 155803289
Pyrrolo[4,2]benzodiazepine
CID 172654038
6H-pyrimido[5,4-c]azepine
CID 45080176
6,6-Dimethylcyclohepta[d]pyrimidine
CID 70316666
Imidazo[4,5-g][1]benzazepine
CID 70405147
6,6-Dimethylpyrimido[4,5-c]azepine
CID 89075690
6-methyl-6H-cyclohepta[d]pyrimidine
CID 89129896
(4E,5E)-4,5-di(ethylidene)pyrimidine
CID 89264943
(5E)-5-[(Z)-but-2-enylidene]-4-propan-2-ylidenepyrimidine
CID 89385025
6,7-Dihydroquinazoline
CID 89701472

Frequently Asked Questions

What is the IUPAC name of 6H-pyrimido[4,5-c]azepine?
The IUPAC name of 6H-pyrimido[4,5-c]azepine (CID 123841245) is 6H-pyrimido[4,5-c]azepine.
What is the SMILES notation for 6H-pyrimido[4,5-c]azepine?
The canonical SMILES for 6H-pyrimido[4,5-c]azepine is C1=NC=c2ncncc2=CC1.
What is the InChIKey of 6H-pyrimido[4,5-c]azepine?
The InChIKey is FUGFTBSHJBDQCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7N3/c1-2-7-4-10-6-11-8(7)5-9-3-1/h2-6H,1H2.
What are the key properties of 6H-pyrimido[4,5-c]azepine?
6H-pyrimido[4,5-c]azepine has a molecular weight of 145.16 g/mol, XLogP of -0.53, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6H-pyrimido[4,5-c]azepine is sourced from PubChem (CID 123841245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).