1-(2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-6-yl)ethane-1,2-diamine

C11H22N4 — CID 56996263

IUPAC1-(2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-6-yl)ethane-1,2-diamine
SMILESNCC(N)C1CCCCC2=NCCCN21
InChIInChI=1S/C11H22N4/c12-8-9(13)10-4-1-2-5-11-14-6-3-7-15(10)11/h9-10H,1-8,12-13H2
InChIKeyMFUPHPCBOPSHBV-UHFFFAOYSA-N
MW210.32 g/mol
LogP0.32
Rot. Bonds2

About 1-(2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-6-yl)ethane-1,2-diamine

1-(2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-6-yl)ethane-1,2-diamine (PubChem CID 56996263) has the molecular formula C11H22N4 and a molecular weight of 210.32 g/mol. Its IUPAC name is 1-(2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-6-yl)ethane-1,2-diamine.

Molecular Properties

Compound Name1-(2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-6-yl)ethane-1,2-diamine
PubChem CID56996263
Molecular FormulaC11H22N4
Molecular Weight210.32 g/mol
Exact Mass210.18
IUPAC Name1-(2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-6-yl)ethane-1,2-diamine
SMILESNCC(N)C1CCCCC2=NCCCN21
InChIInChI=1S/C11H22N4/c12-8-9(13)10-4-1-2-5-11-14-6-3-7-15(10)11/h9-10H,1-8,12-13H2
InChIKeyMFUPHPCBOPSHBV-UHFFFAOYSA-N
XLogP0.32
TPSA67.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 50.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-(2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-6-yl)ethane-1,2-diamine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-6-yl)ethane-1,2-diamine?
The IUPAC name of 1-(2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-6-yl)ethane-1,2-diamine (CID 56996263) is 1-(2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-6-yl)ethane-1,2-diamine.
What is the SMILES notation for 1-(2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-6-yl)ethane-1,2-diamine?
The canonical SMILES for 1-(2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-6-yl)ethane-1,2-diamine is NCC(N)C1CCCCC2=NCCCN21.
What is the InChIKey of 1-(2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-6-yl)ethane-1,2-diamine?
The InChIKey is MFUPHPCBOPSHBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N4/c12-8-9(13)10-4-1-2-5-11-14-6-3-7-15(10)11/h9-10H,1-8,12-13H2.
What are the key properties of 1-(2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-6-yl)ethane-1,2-diamine?
1-(2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-6-yl)ethane-1,2-diamine has a molecular weight of 210.32 g/mol, XLogP of 0.32, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-6-yl)ethane-1,2-diamine is sourced from PubChem (CID 56996263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).