9-N,10-N-dibutyl-1,2,3,4,8,9,10,10a-octahydropyrimido[1,2-a]azepine-9,10-diamine

C17H34N4 — CID 68720294

IUPAC9-N,10-N-dibutyl-1,2,3,4,8,9,10,10a-octahydropyrimido[1,2-a]azepine-9,10-diamine
SMILESCCCCNC1CC=CN2CCCNC2C1NCCCC
InChIInChI=1S/C17H34N4/c1-3-5-10-18-15-9-7-13-21-14-8-12-20-17(21)16(15)19-11-6-4-2/h7,13,15-20H,3-6,8-12,14H2,1-2H3
InChIKeyJRQRIDRLZDUXGM-UHFFFAOYSA-N
MW294.49 g/mol
LogP2.04
Rot. Bonds8

About 9-N,10-N-dibutyl-1,2,3,4,8,9,10,10a-octahydropyrimido[1,2-a]azepine-9,10-diamine

9-N,10-N-dibutyl-1,2,3,4,8,9,10,10a-octahydropyrimido[1,2-a]azepine-9,10-diamine (PubChem CID 68720294) has the molecular formula C17H34N4 and a molecular weight of 294.49 g/mol. Its IUPAC name is 9-N,10-N-dibutyl-1,2,3,4,8,9,10,10a-octahydropyrimido[1,2-a]azepine-9,10-diamine.

Molecular Properties

Compound Name9-N,10-N-dibutyl-1,2,3,4,8,9,10,10a-octahydropyrimido[1,2-a]azepine-9,10-diamine
PubChem CID68720294
Molecular FormulaC17H34N4
Molecular Weight294.49 g/mol
Exact Mass294.28
IUPAC Name9-N,10-N-dibutyl-1,2,3,4,8,9,10,10a-octahydropyrimido[1,2-a]azepine-9,10-diamine
SMILESCCCCNC1CC=CN2CCCNC2C1NCCCC
InChIInChI=1S/C17H34N4/c1-3-5-10-18-15-9-7-13-21-14-8-12-20-17(21)16(15)19-11-6-4-2/h7,13,15-20H,3-6,8-12,14H2,1-2H3
InChIKeyJRQRIDRLZDUXGM-UHFFFAOYSA-N
XLogP2.04
TPSA39.33 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.49
LogP ≤ 52.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 9-N,10-N-dibutyl-1,2,3,4,8,9,10,10a-octahydropyrimido[1,2-a]azepine-9,10-diamine?
The IUPAC name of 9-N,10-N-dibutyl-1,2,3,4,8,9,10,10a-octahydropyrimido[1,2-a]azepine-9,10-diamine (CID 68720294) is 9-N,10-N-dibutyl-1,2,3,4,8,9,10,10a-octahydropyrimido[1,2-a]azepine-9,10-diamine.
What is the SMILES notation for 9-N,10-N-dibutyl-1,2,3,4,8,9,10,10a-octahydropyrimido[1,2-a]azepine-9,10-diamine?
The canonical SMILES for 9-N,10-N-dibutyl-1,2,3,4,8,9,10,10a-octahydropyrimido[1,2-a]azepine-9,10-diamine is CCCCNC1CC=CN2CCCNC2C1NCCCC.
What is the InChIKey of 9-N,10-N-dibutyl-1,2,3,4,8,9,10,10a-octahydropyrimido[1,2-a]azepine-9,10-diamine?
The InChIKey is JRQRIDRLZDUXGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H34N4/c1-3-5-10-18-15-9-7-13-21-14-8-12-20-17(21)16(15)19-11-6-4-2/h7,13,15-20H,3-6,8-12,14H2,1-2H3.
What are the key properties of 9-N,10-N-dibutyl-1,2,3,4,8,9,10,10a-octahydropyrimido[1,2-a]azepine-9,10-diamine?
9-N,10-N-dibutyl-1,2,3,4,8,9,10,10a-octahydropyrimido[1,2-a]azepine-9,10-diamine has a molecular weight of 294.49 g/mol, XLogP of 2.04, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-N,10-N-dibutyl-1,2,3,4,8,9,10,10a-octahydropyrimido[1,2-a]azepine-9,10-diamine is sourced from PubChem (CID 68720294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).