N-butyl-2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-6-amine

C13H25N3 — CID 141013524

IUPACN-butyl-2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-6-amine
SMILESCCCCNC1CCCCC2=NCCCN21
InChIInChI=1S/C13H25N3/c1-2-3-9-14-12-7-4-5-8-13-15-10-6-11-16(12)13/h12,14H,2-11H2,1H3
InChIKeyOPJNBXJUONRLSB-UHFFFAOYSA-N
MW223.36 g/mol
LogP2.38
Rot. Bonds4

About N-butyl-2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-6-amine

N-butyl-2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-6-amine (PubChem CID 141013524) has the molecular formula C13H25N3 and a molecular weight of 223.36 g/mol. Its IUPAC name is N-butyl-2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-6-amine.

Molecular Properties

Compound NameN-butyl-2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-6-amine
PubChem CID141013524
Molecular FormulaC13H25N3
Molecular Weight223.36 g/mol
Exact Mass223.20
IUPAC NameN-butyl-2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-6-amine
SMILESCCCCNC1CCCCC2=NCCCN21
InChIInChI=1S/C13H25N3/c1-2-3-9-14-12-7-4-5-8-13-15-10-6-11-16(12)13/h12,14H,2-11H2,1H3
InChIKeyOPJNBXJUONRLSB-UHFFFAOYSA-N
XLogP2.38
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.36
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-butyl-2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-6-amine?
The IUPAC name of N-butyl-2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-6-amine (CID 141013524) is N-butyl-2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-6-amine.
What is the SMILES notation for N-butyl-2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-6-amine?
The canonical SMILES for N-butyl-2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-6-amine is CCCCNC1CCCCC2=NCCCN21.
What is the InChIKey of N-butyl-2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-6-amine?
The InChIKey is OPJNBXJUONRLSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3/c1-2-3-9-14-12-7-4-5-8-13-15-10-6-11-16(12)13/h12,14H,2-11H2,1H3.
What are the key properties of N-butyl-2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-6-amine?
N-butyl-2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-6-amine has a molecular weight of 223.36 g/mol, XLogP of 2.38, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-6-amine is sourced from PubChem (CID 141013524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).