1-(2-methylpropyl)-3,4,6,7,8,9,10,10a-octahydro-2H-pyrimido[1,2-a]azepine

C13H26N2 — CID 126695178

IUPAC1-(2-methylpropyl)-3,4,6,7,8,9,10,10a-octahydro-2H-pyrimido[1,2-a]azepine
SMILESCC(C)CN1CCCN2CCCCCC21
InChIInChI=1S/C13H26N2/c1-12(2)11-15-10-6-9-14-8-5-3-4-7-13(14)15/h12-13H,3-11H2,1-2H3
InChIKeyLRODKUXDBYBSSK-UHFFFAOYSA-N
MW210.36 g/mol
LogP2.55
Rot. Bonds2

About 1-(2-methylpropyl)-3,4,6,7,8,9,10,10a-octahydro-2H-pyrimido[1,2-a]azepine

1-(2-methylpropyl)-3,4,6,7,8,9,10,10a-octahydro-2H-pyrimido[1,2-a]azepine (PubChem CID 126695178) has the molecular formula C13H26N2 and a molecular weight of 210.36 g/mol. Its IUPAC name is 1-(2-methylpropyl)-3,4,6,7,8,9,10,10a-octahydro-2H-pyrimido[1,2-a]azepine.

Molecular Properties

Compound Name1-(2-methylpropyl)-3,4,6,7,8,9,10,10a-octahydro-2H-pyrimido[1,2-a]azepine
PubChem CID126695178
Molecular FormulaC13H26N2
Molecular Weight210.36 g/mol
Exact Mass210.21
IUPAC Name1-(2-methylpropyl)-3,4,6,7,8,9,10,10a-octahydro-2H-pyrimido[1,2-a]azepine
SMILESCC(C)CN1CCCN2CCCCCC21
InChIInChI=1S/C13H26N2/c1-12(2)11-15-10-6-9-14-8-5-3-4-7-13(14)15/h12-13H,3-11H2,1-2H3
InChIKeyLRODKUXDBYBSSK-UHFFFAOYSA-N
XLogP2.55
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.36
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-(2-methylpropyl)-3,4,6,7,8,9,10,10a-octahydro-2H-pyrimido[1,2-a]azepine with MolForge

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Related Compounds

1-(3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrimidin-1-yl)-4-methylpentan-2-amine
CID 3378337
[(2R)-2-piperidin-1-ylpiperidin-1-yl]methanol
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1-(3,4,6,7,8,9,10,10a-octahydro-2H-pyrimido[1,2-a]azepin-1-yl)-2-methylpropane-2-thiol
CID 126695151
2-(bromomethyl)-1-(2-methylpropyl)azepane
CID 116638294
2-[1-(2-methylpropyl)piperidin-2-yl]ethanol
CID 62021194
2-[(2S)-1-(2-methylpropyl)piperidin-2-yl]propan-2-amine
CID 124635830
2-[1-(2-methylpropyl)piperidin-2-yl]propan-2-amine
CID 58691416
(2R)-2-(fluoromethyl)-1-(2-methylpropyl)pyrrolidine
CID 165411366
1-(1-ethylpiperidin-2-yl)-1,4-diazepane
CID 115100694
[(2R,3R)-2-ethyl-1-(2-methylpropyl)azepan-3-yl]methanamine
CID 96612828
1-[1-(2-methylpropyl)piperidin-2-yl]propan-2-one
CID 79537849
2-(4-fluorophenyl)-1-(2-methylpropyl)azepane
CID 90816221

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylpropyl)-3,4,6,7,8,9,10,10a-octahydro-2H-pyrimido[1,2-a]azepine?
The IUPAC name of 1-(2-methylpropyl)-3,4,6,7,8,9,10,10a-octahydro-2H-pyrimido[1,2-a]azepine (CID 126695178) is 1-(2-methylpropyl)-3,4,6,7,8,9,10,10a-octahydro-2H-pyrimido[1,2-a]azepine.
What is the SMILES notation for 1-(2-methylpropyl)-3,4,6,7,8,9,10,10a-octahydro-2H-pyrimido[1,2-a]azepine?
The canonical SMILES for 1-(2-methylpropyl)-3,4,6,7,8,9,10,10a-octahydro-2H-pyrimido[1,2-a]azepine is CC(C)CN1CCCN2CCCCCC21.
What is the InChIKey of 1-(2-methylpropyl)-3,4,6,7,8,9,10,10a-octahydro-2H-pyrimido[1,2-a]azepine?
The InChIKey is LRODKUXDBYBSSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2/c1-12(2)11-15-10-6-9-14-8-5-3-4-7-13(14)15/h12-13H,3-11H2,1-2H3.
What are the key properties of 1-(2-methylpropyl)-3,4,6,7,8,9,10,10a-octahydro-2H-pyrimido[1,2-a]azepine?
1-(2-methylpropyl)-3,4,6,7,8,9,10,10a-octahydro-2H-pyrimido[1,2-a]azepine has a molecular weight of 210.36 g/mol, XLogP of 2.55, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylpropyl)-3,4,6,7,8,9,10,10a-octahydro-2H-pyrimido[1,2-a]azepine is sourced from PubChem (CID 126695178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).