1,2,3,4,6,7,8,9-octahydropyrimido[1,2-a]azepine;hydrochloride

C9H17ClN2 — CID 70558737

IUPAC1,2,3,4,6,7,8,9-octahydropyrimido[1,2-a]azepine;hydrochloride
SMILESC1=C2NCCCN2CCCC1.Cl
InChIInChI=1S/C9H16N2.ClH/c1-2-5-9-10-6-4-8-11(9)7-3-1;/h5,10H,1-4,6-8H2;1H
InChIKeyDZEJOSKGZQTESI-UHFFFAOYSA-N
MW188.70 g/mol
LogP1.73
Rot. Bonds

About 1,2,3,4,6,7,8,9-octahydropyrimido[1,2-a]azepine;hydrochloride

1,2,3,4,6,7,8,9-octahydropyrimido[1,2-a]azepine;hydrochloride (PubChem CID 70558737) has the molecular formula C9H17ClN2 and a molecular weight of 188.70 g/mol. Its IUPAC name is 1,2,3,4,6,7,8,9-octahydropyrimido[1,2-a]azepine;hydrochloride.

Molecular Properties

Compound Name1,2,3,4,6,7,8,9-octahydropyrimido[1,2-a]azepine;hydrochloride
PubChem CID70558737
Molecular FormulaC9H17ClN2
Molecular Weight188.70 g/mol
Exact Mass188.11
IUPAC Name1,2,3,4,6,7,8,9-octahydropyrimido[1,2-a]azepine;hydrochloride
SMILESC1=C2NCCCN2CCCC1.Cl
InChIInChI=1S/C9H16N2.ClH/c1-2-5-9-10-6-4-8-11(9)7-3-1;/h5,10H,1-4,6-8H2;1H
InChIKeyDZEJOSKGZQTESI-UHFFFAOYSA-N
XLogP1.73
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.70
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,6,7,8,9-octahydropyrimido[1,2-a]azepine;hydrochloride?
The IUPAC name of 1,2,3,4,6,7,8,9-octahydropyrimido[1,2-a]azepine;hydrochloride (CID 70558737) is 1,2,3,4,6,7,8,9-octahydropyrimido[1,2-a]azepine;hydrochloride.
What is the SMILES notation for 1,2,3,4,6,7,8,9-octahydropyrimido[1,2-a]azepine;hydrochloride?
The canonical SMILES for 1,2,3,4,6,7,8,9-octahydropyrimido[1,2-a]azepine;hydrochloride is C1=C2NCCCN2CCCC1.Cl.
What is the InChIKey of 1,2,3,4,6,7,8,9-octahydropyrimido[1,2-a]azepine;hydrochloride?
The InChIKey is DZEJOSKGZQTESI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2.ClH/c1-2-5-9-10-6-4-8-11(9)7-3-1;/h5,10H,1-4,6-8H2;1H.
What are the key properties of 1,2,3,4,6,7,8,9-octahydropyrimido[1,2-a]azepine;hydrochloride?
1,2,3,4,6,7,8,9-octahydropyrimido[1,2-a]azepine;hydrochloride has a molecular weight of 188.70 g/mol, XLogP of 1.73, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,6,7,8,9-octahydropyrimido[1,2-a]azepine;hydrochloride is sourced from PubChem (CID 70558737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).