1-(2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium-1-yl)ethanone

C11H19N2O+ — CID 135042300

IUPAC1-(2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium-1-yl)ethanone
SMILESCC(=O)N1CCC[N+]2=C1CCCCC2
InChIInChI=1S/C11H19N2O/c1-10(14)13-9-5-8-12-7-4-2-3-6-11(12)13/h2-9H2,1H3/q+1
InChIKeyPPYKUPIQFQBADH-UHFFFAOYSA-N
MW195.29 g/mol
LogP1.22
Rot. Bonds

About 1-(2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium-1-yl)ethanone

1-(2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium-1-yl)ethanone (PubChem CID 135042300) has the molecular formula C11H19N2O+ and a molecular weight of 195.29 g/mol. Its IUPAC name is 1-(2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium-1-yl)ethanone.

Molecular Properties

Compound Name1-(2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium-1-yl)ethanone
PubChem CID135042300
Molecular FormulaC11H19N2O+
Molecular Weight195.29 g/mol
Exact Mass195.15
IUPAC Name1-(2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium-1-yl)ethanone
SMILESCC(=O)N1CCC[N+]2=C1CCCCC2
InChIInChI=1S/C11H19N2O/c1-10(14)13-9-5-8-12-7-4-2-3-6-11(12)13/h2-9H2,1H3/q+1
InChIKeyPPYKUPIQFQBADH-UHFFFAOYSA-N
XLogP1.22
TPSA23.32 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.29
LogP ≤ 51.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2,3,4,6,7,8,9,10-Octahydropyrimido[1,2-a]azepin-5-ium-1-carboxylate
CID 11217807
1,8-Diazabicyclo[5.4.0]undec-7-en-11-one
CID 6424532
1-Methyl-2-propyl-4,5-dihydropyrimidin-6-one
CID 20707765
1-(2-Methyliminopiperidin-1-yl)ethanone
CID 21344836
Methyl 2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium-1-carboxylate
CID 53260200
1-(2-Ethyliminoazepan-1-yl)propan-1-one
CID 57991973
1,2-Dipentyl-4,5-dihydropyrimidin-6-one
CID 67704553
N,N-dimethylacetamide;2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine
CID 71226524
2,3,4,6,7,8,9,10-Octahydropyrimido[1,2-a]azepin-5-ium-1-carbonyl chloride
CID 87161061
1-(2-Methyliminoazepan-1-yl)propan-1-one
CID 89125246
N,N-dibutyl-5-[1-[3-(dimethylamino)propyl]-5,6-dihydro-4H-pyrimidin-2-yl]pentanamide
CID 135145131
5-[1-[3-(dimethylamino)propyl]-5,6-dihydro-4H-pyrimidin-2-yl]-N,N-diethylpentanamide
CID 135145231

Frequently Asked Questions

What is the IUPAC name of 1-(2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium-1-yl)ethanone?
The IUPAC name of 1-(2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium-1-yl)ethanone (CID 135042300) is 1-(2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium-1-yl)ethanone.
What is the SMILES notation for 1-(2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium-1-yl)ethanone?
The canonical SMILES for 1-(2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium-1-yl)ethanone is CC(=O)N1CCC[N+]2=C1CCCCC2.
What is the InChIKey of 1-(2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium-1-yl)ethanone?
The InChIKey is PPYKUPIQFQBADH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N2O/c1-10(14)13-9-5-8-12-7-4-2-3-6-11(12)13/h2-9H2,1H3/q+1.
What are the key properties of 1-(2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium-1-yl)ethanone?
1-(2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium-1-yl)ethanone has a molecular weight of 195.29 g/mol, XLogP of 1.22, 0 rotatable bonds, 0 hydrogen bond donors, and 1 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-5-ium-1-yl)ethanone is sourced from PubChem (CID 135042300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).