6-chloro-2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine

C9H15ClN2 — CID 139950765

IUPAC6-chloro-2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine
SMILESClC1CCCCC2=NCCCN21
InChIInChI=1S/C9H15ClN2/c10-8-4-1-2-5-9-11-6-3-7-12(8)9/h8H,1-7H2
InChIKeyDPFYWCZVVAFEGM-UHFFFAOYSA-N
MW186.69 g/mol
LogP2.23
Rot. Bonds

About 6-chloro-2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine

6-chloro-2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine (PubChem CID 139950765) has the molecular formula C9H15ClN2 and a molecular weight of 186.69 g/mol. Its IUPAC name is 6-chloro-2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine.

Molecular Properties

Compound Name6-chloro-2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine
PubChem CID139950765
Molecular FormulaC9H15ClN2
Molecular Weight186.69 g/mol
Exact Mass186.09
IUPAC Name6-chloro-2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine
SMILESClC1CCCCC2=NCCCN21
InChIInChI=1S/C9H15ClN2/c10-8-4-1-2-5-9-11-6-3-7-12(8)9/h8H,1-7H2
InChIKeyDPFYWCZVVAFEGM-UHFFFAOYSA-N
XLogP2.23
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.69
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Analyze 6-chloro-2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine 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

N,N-dimethyl-2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-6-amine
CID 150582155
4-methyl-2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine
CID 22670654
N-butyl-2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-6-amine
CID 141013524
1-(2,3,4,5-tetrahydropyridin-6-yl)pyrrolidine-2-carboxylic acid
CID 14980464
2,3,4,6,7,8-hexahydropyrrolo[1,2-a]pyrimidine
CID 157342676
2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-6-yl 6-methylheptanoate
CID 176897448
6-[1-(3,4,6,7,8,9-hexahydro-2H-pyrimido[1,2-a]pyrimidin-6-ylmethyl)-2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-4-yl]-2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine
CID 126560979
ethane;1-methyl-4,4a,5,6,7,8-hexahydro-3H-pyrido[1,2-c]pyrimidine
CID 142067445
2-methyl-5,6-dihydro-4H-pyrimidin-1-amine
CID 142204479
N,N-diethylethanamine;2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine
CID 67662818
acetic acid;2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine
CID 22623619
1,2-dimethyl-5,6-dihydro-4H-pyrimidine;dihydroiodide
CID 172820210

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine?
The IUPAC name of 6-chloro-2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine (CID 139950765) is 6-chloro-2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine.
What is the SMILES notation for 6-chloro-2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine?
The canonical SMILES for 6-chloro-2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine is ClC1CCCCC2=NCCCN21.
What is the InChIKey of 6-chloro-2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine?
The InChIKey is DPFYWCZVVAFEGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15ClN2/c10-8-4-1-2-5-9-11-6-3-7-12(8)9/h8H,1-7H2.
What are the key properties of 6-chloro-2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine?
6-chloro-2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine has a molecular weight of 186.69 g/mol, XLogP of 2.23, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine is sourced from PubChem (CID 139950765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).