N-butyl-4-[7-(3,6-dichloro-1,2,4-triazin-5-yl)-2,7-diazaspiro[3.4]octan-2-yl]-N,5-dimethylhexan-1-amine

C21H36Cl2N6 — CID 167208024

IUPACN-butyl-4-[7-(3,6-dichloro-1,2,4-triazin-5-yl)-2,7-diazaspiro[3.4]octan-2-yl]-N,5-dimethylhexan-1-amine
SMILESCCCCN(C)CCCC(C(C)C)N1CC2(CCN(c3nc(Cl)nnc3Cl)C2)C1
InChIInChI=1S/C21H36Cl2N6/c1-5-6-10-27(4)11-7-8-17(16(2)3)29-14-21(15-29)9-12-28(13-21)19-18(22)25-26-20(23)24-19/h16-17H,5-15H2,1-4H3
InChIKeyAUTZJHPJHSCLLS-UHFFFAOYSA-N
MW443.47 g/mol
LogP4.23
Rot. Bonds10

About N-butyl-4-[7-(3,6-dichloro-1,2,4-triazin-5-yl)-2,7-diazaspiro[3.4]octan-2-yl]-N,5-dimethylhexan-1-amine

N-butyl-4-[7-(3,6-dichloro-1,2,4-triazin-5-yl)-2,7-diazaspiro[3.4]octan-2-yl]-N,5-dimethylhexan-1-amine (PubChem CID 167208024) has the molecular formula C21H36Cl2N6 and a molecular weight of 443.47 g/mol. Its IUPAC name is N-butyl-4-[7-(3,6-dichloro-1,2,4-triazin-5-yl)-2,7-diazaspiro[3.4]octan-2-yl]-N,5-dimethylhexan-1-amine.

Molecular Properties

Compound NameN-butyl-4-[7-(3,6-dichloro-1,2,4-triazin-5-yl)-2,7-diazaspiro[3.4]octan-2-yl]-N,5-dimethylhexan-1-amine
PubChem CID167208024
Molecular FormulaC21H36Cl2N6
Molecular Weight443.47 g/mol
Exact Mass442.24
IUPAC NameN-butyl-4-[7-(3,6-dichloro-1,2,4-triazin-5-yl)-2,7-diazaspiro[3.4]octan-2-yl]-N,5-dimethylhexan-1-amine
SMILESCCCCN(C)CCCC(C(C)C)N1CC2(CCN(c3nc(Cl)nnc3Cl)C2)C1
InChIInChI=1S/C21H36Cl2N6/c1-5-6-10-27(4)11-7-8-17(16(2)3)29-14-21(15-29)9-12-28(13-21)19-18(22)25-26-20(23)24-19/h16-17H,5-15H2,1-4H3
InChIKeyAUTZJHPJHSCLLS-UHFFFAOYSA-N
XLogP4.23
TPSA48.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.47
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze N-butyl-4-[7-(3,6-dichloro-1,2,4-triazin-5-yl)-2,7-diazaspiro[3.4]octan-2-yl]-N,5-dimethylhexan-1-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-butyl-4-[7-(3,6-dichloro-1,2,4-triazin-5-yl)-2,7-diazaspiro[3.4]octan-2-yl]-N,5-dimethylhexan-1-amine?
The IUPAC name of N-butyl-4-[7-(3,6-dichloro-1,2,4-triazin-5-yl)-2,7-diazaspiro[3.4]octan-2-yl]-N,5-dimethylhexan-1-amine (CID 167208024) is N-butyl-4-[7-(3,6-dichloro-1,2,4-triazin-5-yl)-2,7-diazaspiro[3.4]octan-2-yl]-N,5-dimethylhexan-1-amine.
What is the SMILES notation for N-butyl-4-[7-(3,6-dichloro-1,2,4-triazin-5-yl)-2,7-diazaspiro[3.4]octan-2-yl]-N,5-dimethylhexan-1-amine?
The canonical SMILES for N-butyl-4-[7-(3,6-dichloro-1,2,4-triazin-5-yl)-2,7-diazaspiro[3.4]octan-2-yl]-N,5-dimethylhexan-1-amine is CCCCN(C)CCCC(C(C)C)N1CC2(CCN(c3nc(Cl)nnc3Cl)C2)C1.
What is the InChIKey of N-butyl-4-[7-(3,6-dichloro-1,2,4-triazin-5-yl)-2,7-diazaspiro[3.4]octan-2-yl]-N,5-dimethylhexan-1-amine?
The InChIKey is AUTZJHPJHSCLLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36Cl2N6/c1-5-6-10-27(4)11-7-8-17(16(2)3)29-14-21(15-29)9-12-28(13-21)19-18(22)25-26-20(23)24-19/h16-17H,5-15H2,1-4H3.
What are the key properties of N-butyl-4-[7-(3,6-dichloro-1,2,4-triazin-5-yl)-2,7-diazaspiro[3.4]octan-2-yl]-N,5-dimethylhexan-1-amine?
N-butyl-4-[7-(3,6-dichloro-1,2,4-triazin-5-yl)-2,7-diazaspiro[3.4]octan-2-yl]-N,5-dimethylhexan-1-amine has a molecular weight of 443.47 g/mol, XLogP of 4.23, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-4-[7-(3,6-dichloro-1,2,4-triazin-5-yl)-2,7-diazaspiro[3.4]octan-2-yl]-N,5-dimethylhexan-1-amine is sourced from PubChem (CID 167208024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).