pyrimido[1,2-a]azepine

C9H8N2 — CID 23321505

IUPACpyrimido[1,2-a]azepine
SMILESC1=CC=C2N=CC=CN2C=C1
InChIInChI=1S/C9H8N2/c1-2-5-9-10-6-4-8-11(9)7-3-1/h1-8H
InChIKeyGBXXQIFSTDLCCT-UHFFFAOYSA-N
MW144.18 g/mol
LogP1.81
Rot. Bonds

About pyrimido[1,2-a]azepine

pyrimido[1,2-a]azepine (PubChem CID 23321505) has the molecular formula C9H8N2 and a molecular weight of 144.18 g/mol. Its IUPAC name is pyrimido[1,2-a]azepine.

Molecular Properties

Compound Namepyrimido[1,2-a]azepine
PubChem CID23321505
Molecular FormulaC9H8N2
Molecular Weight144.18 g/mol
Exact Mass144.07
IUPAC Namepyrimido[1,2-a]azepine
SMILESC1=CC=C2N=CC=CN2C=C1
InChIInChI=1S/C9H8N2/c1-2-5-9-10-6-4-8-11(9)7-3-1/h1-8H
InChIKeyGBXXQIFSTDLCCT-UHFFFAOYSA-N
XLogP1.81
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.18
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Pyrido(1,2-c)pyrimidine
CID 18442756
1-Methylpyrimidine
CID 18974088
N,S-dimethyl-dihydropyrimidine
CID 22604951
n-Vinylpyrimidine
CID 23364352
Pyrazino(1,2-a)azepine monohydrochloride
CID 67936404
Imidazo[1,2-a]azepine
CID 129760741
Pyrido[1,2-d][1,4]diazepine
CID 129873038
N-[(2E,4E)-5-(dimethylamino)penta-2,4-dien-1-ylidene]-N-methylmethanaminium
CID 638325
[(2E,4E,6E)-7-(dimethylamino)hepta-2,4,6-trienylidene]-dimethylazanium
CID 13081060
7-(Dimethylamino)hepta-2,4,6-trienylidene-dimethylazanium
CID 23278995
1,7-Diazacyclododeca-1,3,5,7,9,11-hexaene
CID 91264072
Methanaminium, N-[5-(dimethylamino)-2,4-pentadienylidene]-N-methyl-
CID 17267

Frequently Asked Questions

What is the IUPAC name of pyrimido[1,2-a]azepine?
The IUPAC name of pyrimido[1,2-a]azepine (CID 23321505) is pyrimido[1,2-a]azepine.
What is the SMILES notation for pyrimido[1,2-a]azepine?
The canonical SMILES for pyrimido[1,2-a]azepine is C1=CC=C2N=CC=CN2C=C1.
What is the InChIKey of pyrimido[1,2-a]azepine?
The InChIKey is GBXXQIFSTDLCCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2/c1-2-5-9-10-6-4-8-11(9)7-3-1/h1-8H.
What are the key properties of pyrimido[1,2-a]azepine?
pyrimido[1,2-a]azepine has a molecular weight of 144.18 g/mol, XLogP of 1.81, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for pyrimido[1,2-a]azepine is sourced from PubChem (CID 23321505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).