2,3,4,8,9,10-hexahydro-1H-pyrimido[1,2-a]azepin-10a-amine

C9H17N3 — CID 56628724

IUPAC2,3,4,8,9,10-hexahydro-1H-pyrimido[1,2-a]azepin-10a-amine
SMILESNC12CCCC=CN1CCCN2
InChIInChI=1S/C9H17N3/c10-9-5-2-1-3-7-12(9)8-4-6-11-9/h3,7,11H,1-2,4-6,8,10H2
InChIKeyFUDNAMPPWVCRJQ-UHFFFAOYSA-N
MW167.26 g/mol
LogP0.59
Rot. Bonds

About 2,3,4,8,9,10-hexahydro-1H-pyrimido[1,2-a]azepin-10a-amine

2,3,4,8,9,10-hexahydro-1H-pyrimido[1,2-a]azepin-10a-amine (PubChem CID 56628724) has the molecular formula C9H17N3 and a molecular weight of 167.26 g/mol. Its IUPAC name is 2,3,4,8,9,10-hexahydro-1H-pyrimido[1,2-a]azepin-10a-amine.

Molecular Properties

Compound Name2,3,4,8,9,10-hexahydro-1H-pyrimido[1,2-a]azepin-10a-amine
PubChem CID56628724
Molecular FormulaC9H17N3
Molecular Weight167.26 g/mol
Exact Mass167.14
IUPAC Name2,3,4,8,9,10-hexahydro-1H-pyrimido[1,2-a]azepin-10a-amine
SMILESNC12CCCC=CN1CCCN2
InChIInChI=1S/C9H17N3/c10-9-5-2-1-3-7-12(9)8-4-6-11-9/h3,7,11H,1-2,4-6,8,10H2
InChIKeyFUDNAMPPWVCRJQ-UHFFFAOYSA-N
XLogP0.59
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.26
LogP ≤ 50.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2,3,4,8,9,10-hexahydro-1H-pyrimido[1,2-a]azepin-10a-amine with MolForge

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

Launch Full Analysis

Related Compounds

1,8-Diazabicyclo[5.4.0]undec-2-ene
CID 9812821
1,2,3,4,6,7,8,9-Octahydropyrimido[1,2-a]azepine
CID 18351906
1-(1,2,3,4-Tetrahydropyridin-2-yl)piperazine
CID 17953977
1,2,3,4,8,9,10,10a-octahydropyrimido[1,2-a]azepine;N,N-diethylethanamine
CID 20078033
N-methyl-2,3,4,8,9,10-hexahydro-1H-pyrimido[1,2-a]azepin-10a-amine
CID 21618734
1-(2,3-dihydro-1H-pyrrol-5-yl)piperidine
CID 22413343
N-methyl-2,3,7,8,9,10-hexahydro-1H-pyrido[1,2-a][1,3]diazepin-10a-amine
CID 22418678
N-(2,3,4,8,9,10-hexahydro-1H-pyrimido[1,2-a]azepin-10a-yl)hydroxylamine
CID 57164838
N-(piperidin-1-ylmethyl)prop-1-en-1-amine;yttrium
CID 59040094
N-(piperidin-1-ylmethyl)prop-1-en-1-amine
CID 59040095
1,2,3,7,8,9,10,10a-Octahydropyrido[1,2-a][1,3]diazepine
CID 67329702
1,2,3,4,8,9,10,10a-octahydropyrimido[1,2-a]azepine;N,N-dimethylmethanamine
CID 67330791

Frequently Asked Questions

What is the IUPAC name of 2,3,4,8,9,10-hexahydro-1H-pyrimido[1,2-a]azepin-10a-amine?
The IUPAC name of 2,3,4,8,9,10-hexahydro-1H-pyrimido[1,2-a]azepin-10a-amine (CID 56628724) is 2,3,4,8,9,10-hexahydro-1H-pyrimido[1,2-a]azepin-10a-amine.
What is the SMILES notation for 2,3,4,8,9,10-hexahydro-1H-pyrimido[1,2-a]azepin-10a-amine?
The canonical SMILES for 2,3,4,8,9,10-hexahydro-1H-pyrimido[1,2-a]azepin-10a-amine is NC12CCCC=CN1CCCN2.
What is the InChIKey of 2,3,4,8,9,10-hexahydro-1H-pyrimido[1,2-a]azepin-10a-amine?
The InChIKey is FUDNAMPPWVCRJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3/c10-9-5-2-1-3-7-12(9)8-4-6-11-9/h3,7,11H,1-2,4-6,8,10H2.
What are the key properties of 2,3,4,8,9,10-hexahydro-1H-pyrimido[1,2-a]azepin-10a-amine?
2,3,4,8,9,10-hexahydro-1H-pyrimido[1,2-a]azepin-10a-amine has a molecular weight of 167.26 g/mol, XLogP of 0.59, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,8,9,10-hexahydro-1H-pyrimido[1,2-a]azepin-10a-amine is sourced from PubChem (CID 56628724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).