ethane;1-methyl-3,4,6,7,10,10a-hexahydro-2H-pyrimido[1,2-a]azepine

C12H24N2 — CID 144528280

IUPACethane;1-methyl-3,4,6,7,10,10a-hexahydro-2H-pyrimido[1,2-a]azepine
SMILESCC.CN1CCCN2CCC=CCC12
InChIInChI=1S/C10H18N2.C2H6/c1-11-7-5-9-12-8-4-2-3-6-10(11)12;1-2/h2-3,10H,4-9H2,1H3;1-2H3
InChIKeyQUCUVOYIFOVFLX-UHFFFAOYSA-N
MW196.34 g/mol
LogP2.33
Rot. Bonds

About ethane;1-methyl-3,4,6,7,10,10a-hexahydro-2H-pyrimido[1,2-a]azepine

ethane;1-methyl-3,4,6,7,10,10a-hexahydro-2H-pyrimido[1,2-a]azepine (PubChem CID 144528280) has the molecular formula C12H24N2 and a molecular weight of 196.34 g/mol. Its IUPAC name is ethane;1-methyl-3,4,6,7,10,10a-hexahydro-2H-pyrimido[1,2-a]azepine.

Molecular Properties

Compound Nameethane;1-methyl-3,4,6,7,10,10a-hexahydro-2H-pyrimido[1,2-a]azepine
PubChem CID144528280
Molecular FormulaC12H24N2
Molecular Weight196.34 g/mol
Exact Mass196.19
IUPAC Nameethane;1-methyl-3,4,6,7,10,10a-hexahydro-2H-pyrimido[1,2-a]azepine
SMILESCC.CN1CCCN2CCC=CCC12
InChIInChI=1S/C10H18N2.C2H6/c1-11-7-5-9-12-8-4-2-3-6-10(11)12;1-2/h2-3,10H,4-9H2,1H3;1-2H3
InChIKeyQUCUVOYIFOVFLX-UHFFFAOYSA-N
XLogP2.33
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.34
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze ethane;1-methyl-3,4,6,7,10,10a-hexahydro-2H-pyrimido[1,2-a]azepine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-cyclohex-3-en-1-ylazetidine;ethane;propane
CID 145406615
3-(azetidin-1-yl)-1-methylazetidine;ethane
CID 170747536
1-methyl-2-prop-2-enyl-2,3,6,7-tetrahydroazepine
CID 58123646
ethane;(2R)-1,2,4-trimethyl-1,4-diazepane
CID 142347964
1-cyclopent-3-en-1-ylazepane
CID 67325729
1-cyclohex-3-en-1-yl-4-methylpiperazine
CID 89317074
(5Z,8S)-1-azabicyclo[6.5.0]tridec-5-ene
CID 102449509
ethane;8-methyl-8-azabicyclo[5.1.0]oct-3-ene
CID 91279361
2-(1-methyl-3,6-dihydro-2H-pyridin-6-yl)ethanol
CID 135182515
1,3-dimethyl-1,3-diazinan-2-amine
CID 123639492
1-methyl-3-(1-methylpiperidin-4-yl)-1,3-diazinane
CID 167009896
1-cyclopropyl-3,6-dihydro-2H-pyridine
CID 45087168

Frequently Asked Questions

What is the IUPAC name of ethane;1-methyl-3,4,6,7,10,10a-hexahydro-2H-pyrimido[1,2-a]azepine?
The IUPAC name of ethane;1-methyl-3,4,6,7,10,10a-hexahydro-2H-pyrimido[1,2-a]azepine (CID 144528280) is ethane;1-methyl-3,4,6,7,10,10a-hexahydro-2H-pyrimido[1,2-a]azepine.
What is the SMILES notation for ethane;1-methyl-3,4,6,7,10,10a-hexahydro-2H-pyrimido[1,2-a]azepine?
The canonical SMILES for ethane;1-methyl-3,4,6,7,10,10a-hexahydro-2H-pyrimido[1,2-a]azepine is CC.CN1CCCN2CCC=CCC12.
What is the InChIKey of ethane;1-methyl-3,4,6,7,10,10a-hexahydro-2H-pyrimido[1,2-a]azepine?
The InChIKey is QUCUVOYIFOVFLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2.C2H6/c1-11-7-5-9-12-8-4-2-3-6-10(11)12;1-2/h2-3,10H,4-9H2,1H3;1-2H3.
What are the key properties of ethane;1-methyl-3,4,6,7,10,10a-hexahydro-2H-pyrimido[1,2-a]azepine?
ethane;1-methyl-3,4,6,7,10,10a-hexahydro-2H-pyrimido[1,2-a]azepine has a molecular weight of 196.34 g/mol, XLogP of 2.33, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-methyl-3,4,6,7,10,10a-hexahydro-2H-pyrimido[1,2-a]azepine is sourced from PubChem (CID 144528280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).