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

C17H33N3 — CID 69252543

IUPACN,N-dibutyl-1,2,3,4,8,9,10,10a-octahydropyrimido[1,2-a]azepin-10-amine
SMILESCCCCN(CCCC)C1CCC=CN2CCCNC12
InChIInChI=1S/C17H33N3/c1-3-5-12-19(13-6-4-2)16-10-7-8-14-20-15-9-11-18-17(16)20/h8,14,16-18H,3-7,9-13,15H2,1-2H3
InChIKeyACDCBFWQMDOPDV-UHFFFAOYSA-N
MW279.47 g/mol
LogP3.19
Rot. Bonds7

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

N,N-dibutyl-1,2,3,4,8,9,10,10a-octahydropyrimido[1,2-a]azepin-10-amine (PubChem CID 69252543) has the molecular formula C17H33N3 and a molecular weight of 279.47 g/mol. Its IUPAC name is N,N-dibutyl-1,2,3,4,8,9,10,10a-octahydropyrimido[1,2-a]azepin-10-amine.

Molecular Properties

Compound NameN,N-dibutyl-1,2,3,4,8,9,10,10a-octahydropyrimido[1,2-a]azepin-10-amine
PubChem CID69252543
Molecular FormulaC17H33N3
Molecular Weight279.47 g/mol
Exact Mass279.27
IUPAC NameN,N-dibutyl-1,2,3,4,8,9,10,10a-octahydropyrimido[1,2-a]azepin-10-amine
SMILESCCCCN(CCCC)C1CCC=CN2CCCNC12
InChIInChI=1S/C17H33N3/c1-3-5-12-19(13-6-4-2)16-10-7-8-14-20-15-9-11-18-17(16)20/h8,14,16-18H,3-7,9-13,15H2,1-2H3
InChIKeyACDCBFWQMDOPDV-UHFFFAOYSA-N
XLogP3.19
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.47
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N,N-dibutyl-1,2,3,4,8,9,10,10a-octahydropyrimido[1,2-a]azepin-10-amine?
The IUPAC name of N,N-dibutyl-1,2,3,4,8,9,10,10a-octahydropyrimido[1,2-a]azepin-10-amine (CID 69252543) is N,N-dibutyl-1,2,3,4,8,9,10,10a-octahydropyrimido[1,2-a]azepin-10-amine.
What is the SMILES notation for N,N-dibutyl-1,2,3,4,8,9,10,10a-octahydropyrimido[1,2-a]azepin-10-amine?
The canonical SMILES for N,N-dibutyl-1,2,3,4,8,9,10,10a-octahydropyrimido[1,2-a]azepin-10-amine is CCCCN(CCCC)C1CCC=CN2CCCNC12.
What is the InChIKey of N,N-dibutyl-1,2,3,4,8,9,10,10a-octahydropyrimido[1,2-a]azepin-10-amine?
The InChIKey is ACDCBFWQMDOPDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33N3/c1-3-5-12-19(13-6-4-2)16-10-7-8-14-20-15-9-11-18-17(16)20/h8,14,16-18H,3-7,9-13,15H2,1-2H3.
What are the key properties of N,N-dibutyl-1,2,3,4,8,9,10,10a-octahydropyrimido[1,2-a]azepin-10-amine?
N,N-dibutyl-1,2,3,4,8,9,10,10a-octahydropyrimido[1,2-a]azepin-10-amine has a molecular weight of 279.47 g/mol, XLogP of 3.19, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dibutyl-1,2,3,4,8,9,10,10a-octahydropyrimido[1,2-a]azepin-10-amine is sourced from PubChem (CID 69252543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).