3-methyl-1,2,3,4,8,9,10,10a-octahydropyrimido[1,2-a]azepine

C10H18N2 — CID 139812380

IUPAC3-methyl-1,2,3,4,8,9,10,10a-octahydropyrimido[1,2-a]azepine
SMILESCC1CNC2CCCC=CN2C1
InChIInChI=1S/C10H18N2/c1-9-7-11-10-5-3-2-4-6-12(10)8-9/h4,6,9-11H,2-3,5,7-8H2,1H3
InChIKeySGPUHMZXOMSEIF-UHFFFAOYSA-N
MW166.27 g/mol
LogP1.55
Rot. Bonds

About 3-methyl-1,2,3,4,8,9,10,10a-octahydropyrimido[1,2-a]azepine

3-methyl-1,2,3,4,8,9,10,10a-octahydropyrimido[1,2-a]azepine (PubChem CID 139812380) has the molecular formula C10H18N2 and a molecular weight of 166.27 g/mol. Its IUPAC name is 3-methyl-1,2,3,4,8,9,10,10a-octahydropyrimido[1,2-a]azepine.

Molecular Properties

Compound Name3-methyl-1,2,3,4,8,9,10,10a-octahydropyrimido[1,2-a]azepine
PubChem CID139812380
Molecular FormulaC10H18N2
Molecular Weight166.27 g/mol
Exact Mass166.15
IUPAC Name3-methyl-1,2,3,4,8,9,10,10a-octahydropyrimido[1,2-a]azepine
SMILESCC1CNC2CCCC=CN2C1
InChIInChI=1S/C10H18N2/c1-9-7-11-10-5-3-2-4-6-12(10)8-9/h4,6,9-11H,2-3,5,7-8H2,1H3
InChIKeySGPUHMZXOMSEIF-UHFFFAOYSA-N
XLogP1.55
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.27
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1,2,3,4,8,9,10,10a-octahydropyrimido[1,2-a]azepine?
The IUPAC name of 3-methyl-1,2,3,4,8,9,10,10a-octahydropyrimido[1,2-a]azepine (CID 139812380) is 3-methyl-1,2,3,4,8,9,10,10a-octahydropyrimido[1,2-a]azepine.
What is the SMILES notation for 3-methyl-1,2,3,4,8,9,10,10a-octahydropyrimido[1,2-a]azepine?
The canonical SMILES for 3-methyl-1,2,3,4,8,9,10,10a-octahydropyrimido[1,2-a]azepine is CC1CNC2CCCC=CN2C1.
What is the InChIKey of 3-methyl-1,2,3,4,8,9,10,10a-octahydropyrimido[1,2-a]azepine?
The InChIKey is SGPUHMZXOMSEIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2/c1-9-7-11-10-5-3-2-4-6-12(10)8-9/h4,6,9-11H,2-3,5,7-8H2,1H3.
What are the key properties of 3-methyl-1,2,3,4,8,9,10,10a-octahydropyrimido[1,2-a]azepine?
3-methyl-1,2,3,4,8,9,10,10a-octahydropyrimido[1,2-a]azepine has a molecular weight of 166.27 g/mol, XLogP of 1.55, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1,2,3,4,8,9,10,10a-octahydropyrimido[1,2-a]azepine is sourced from PubChem (CID 139812380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).