3-heptan-4-yl-1-methyl-3,4,6,7,8,9,10,10a-octahydro-2H-pyrimido[1,2-a]azepine

C17H34N2 — CID 139313407

IUPAC3-heptan-4-yl-1-methyl-3,4,6,7,8,9,10,10a-octahydro-2H-pyrimido[1,2-a]azepine
SMILESCCCC(CCC)C1CN(C)C2CCCCCN2C1
InChIInChI=1S/C17H34N2/c1-4-9-15(10-5-2)16-13-18(3)17-11-7-6-8-12-19(17)14-16/h15-17H,4-14H2,1-3H3
InChIKeyPPDBBQHOXCMHGL-UHFFFAOYSA-N
MW266.47 g/mol
LogP3.97
Rot. Bonds5

About 3-heptan-4-yl-1-methyl-3,4,6,7,8,9,10,10a-octahydro-2H-pyrimido[1,2-a]azepine

3-heptan-4-yl-1-methyl-3,4,6,7,8,9,10,10a-octahydro-2H-pyrimido[1,2-a]azepine (PubChem CID 139313407) has the molecular formula C17H34N2 and a molecular weight of 266.47 g/mol. Its IUPAC name is 3-heptan-4-yl-1-methyl-3,4,6,7,8,9,10,10a-octahydro-2H-pyrimido[1,2-a]azepine.

Molecular Properties

Compound Name3-heptan-4-yl-1-methyl-3,4,6,7,8,9,10,10a-octahydro-2H-pyrimido[1,2-a]azepine
PubChem CID139313407
Molecular FormulaC17H34N2
Molecular Weight266.47 g/mol
Exact Mass266.27
IUPAC Name3-heptan-4-yl-1-methyl-3,4,6,7,8,9,10,10a-octahydro-2H-pyrimido[1,2-a]azepine
SMILESCCCC(CCC)C1CN(C)C2CCCCCN2C1
InChIInChI=1S/C17H34N2/c1-4-9-15(10-5-2)16-13-18(3)17-11-7-6-8-12-19(17)14-16/h15-17H,4-14H2,1-3H3
InChIKeyPPDBBQHOXCMHGL-UHFFFAOYSA-N
XLogP3.97
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.47
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-heptan-4-yl-1-methyl-3,4,6,7,8,9,10,10a-octahydro-2H-pyrimido[1,2-a]azepine?
The IUPAC name of 3-heptan-4-yl-1-methyl-3,4,6,7,8,9,10,10a-octahydro-2H-pyrimido[1,2-a]azepine (CID 139313407) is 3-heptan-4-yl-1-methyl-3,4,6,7,8,9,10,10a-octahydro-2H-pyrimido[1,2-a]azepine.
What is the SMILES notation for 3-heptan-4-yl-1-methyl-3,4,6,7,8,9,10,10a-octahydro-2H-pyrimido[1,2-a]azepine?
The canonical SMILES for 3-heptan-4-yl-1-methyl-3,4,6,7,8,9,10,10a-octahydro-2H-pyrimido[1,2-a]azepine is CCCC(CCC)C1CN(C)C2CCCCCN2C1.
What is the InChIKey of 3-heptan-4-yl-1-methyl-3,4,6,7,8,9,10,10a-octahydro-2H-pyrimido[1,2-a]azepine?
The InChIKey is PPDBBQHOXCMHGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H34N2/c1-4-9-15(10-5-2)16-13-18(3)17-11-7-6-8-12-19(17)14-16/h15-17H,4-14H2,1-3H3.
What are the key properties of 3-heptan-4-yl-1-methyl-3,4,6,7,8,9,10,10a-octahydro-2H-pyrimido[1,2-a]azepine?
3-heptan-4-yl-1-methyl-3,4,6,7,8,9,10,10a-octahydro-2H-pyrimido[1,2-a]azepine has a molecular weight of 266.47 g/mol, XLogP of 3.97, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-heptan-4-yl-1-methyl-3,4,6,7,8,9,10,10a-octahydro-2H-pyrimido[1,2-a]azepine is sourced from PubChem (CID 139313407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).