N-(2,3,4,8,9,10-hexahydro-1H-pyrimido[1,2-a]azepin-10a-yl)hydroxylamine

C9H17N3O — CID 57164838

IUPACN-(2,3,4,8,9,10-hexahydro-1H-pyrimido[1,2-a]azepin-10a-yl)hydroxylamine
SMILESONC12CCCC=CN1CCCN2
InChIInChI=1S/C9H17N3O/c13-11-9-5-2-1-3-7-12(9)8-4-6-10-9/h3,7,10-11,13H,1-2,4-6,8H2
InChIKeyFTBAIVNRCYIHQJ-UHFFFAOYSA-N
MW183.25 g/mol
LogP0.61
Rot. Bonds1

About N-(2,3,4,8,9,10-hexahydro-1H-pyrimido[1,2-a]azepin-10a-yl)hydroxylamine

N-(2,3,4,8,9,10-hexahydro-1H-pyrimido[1,2-a]azepin-10a-yl)hydroxylamine (PubChem CID 57164838) has the molecular formula C9H17N3O and a molecular weight of 183.25 g/mol. Its IUPAC name is N-(2,3,4,8,9,10-hexahydro-1H-pyrimido[1,2-a]azepin-10a-yl)hydroxylamine.

Molecular Properties

Compound NameN-(2,3,4,8,9,10-hexahydro-1H-pyrimido[1,2-a]azepin-10a-yl)hydroxylamine
PubChem CID57164838
Molecular FormulaC9H17N3O
Molecular Weight183.25 g/mol
Exact Mass183.14
IUPAC NameN-(2,3,4,8,9,10-hexahydro-1H-pyrimido[1,2-a]azepin-10a-yl)hydroxylamine
SMILESONC12CCCC=CN1CCCN2
InChIInChI=1S/C9H17N3O/c13-11-9-5-2-1-3-7-12(9)8-4-6-10-9/h3,7,10-11,13H,1-2,4-6,8H2
InChIKeyFTBAIVNRCYIHQJ-UHFFFAOYSA-N
XLogP0.61
TPSA47.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.25
LogP ≤ 50.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2,3,4,8,9,10-hexahydro-1H-pyrimido[1,2-a]azepin-10a-yl)hydroxylamine?
The IUPAC name of N-(2,3,4,8,9,10-hexahydro-1H-pyrimido[1,2-a]azepin-10a-yl)hydroxylamine (CID 57164838) is N-(2,3,4,8,9,10-hexahydro-1H-pyrimido[1,2-a]azepin-10a-yl)hydroxylamine.
What is the SMILES notation for N-(2,3,4,8,9,10-hexahydro-1H-pyrimido[1,2-a]azepin-10a-yl)hydroxylamine?
The canonical SMILES for N-(2,3,4,8,9,10-hexahydro-1H-pyrimido[1,2-a]azepin-10a-yl)hydroxylamine is ONC12CCCC=CN1CCCN2.
What is the InChIKey of N-(2,3,4,8,9,10-hexahydro-1H-pyrimido[1,2-a]azepin-10a-yl)hydroxylamine?
The InChIKey is FTBAIVNRCYIHQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3O/c13-11-9-5-2-1-3-7-12(9)8-4-6-10-9/h3,7,10-11,13H,1-2,4-6,8H2.
What are the key properties of N-(2,3,4,8,9,10-hexahydro-1H-pyrimido[1,2-a]azepin-10a-yl)hydroxylamine?
N-(2,3,4,8,9,10-hexahydro-1H-pyrimido[1,2-a]azepin-10a-yl)hydroxylamine has a molecular weight of 183.25 g/mol, XLogP of 0.61, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3,4,8,9,10-hexahydro-1H-pyrimido[1,2-a]azepin-10a-yl)hydroxylamine is sourced from PubChem (CID 57164838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).