1-[[4-[2-(dimethylamino)ethyl-methylamino]-6-(methylamino)-1,3,5-triazin-2-yl]amino]cyclohexane-1-carbonitrile

C16H28N8 — CID 110172869

IUPAC1-[[4-[2-(dimethylamino)ethyl-methylamino]-6-(methylamino)-1,3,5-triazin-2-yl]amino]cyclohexane-1-carbonitrile
SMILESCNc1nc(NC2(C#N)CCCCC2)nc(N(C)CCN(C)C)n1
InChIInChI=1S/C16H28N8/c1-18-13-19-14(22-16(12-17)8-6-5-7-9-16)21-15(20-13)24(4)11-10-23(2)3/h5-11H2,1-4H3,(H2,18,19,20,21,22)
InChIKeyCAAJTOZDEUGCHM-UHFFFAOYSA-N
MW332.46 g/mol
LogP1.55
Rot. Bonds7

About 1-[[4-[2-(dimethylamino)ethyl-methylamino]-6-(methylamino)-1,3,5-triazin-2-yl]amino]cyclohexane-1-carbonitrile

1-[[4-[2-(dimethylamino)ethyl-methylamino]-6-(methylamino)-1,3,5-triazin-2-yl]amino]cyclohexane-1-carbonitrile (PubChem CID 110172869) has the molecular formula C16H28N8 and a molecular weight of 332.46 g/mol. Its IUPAC name is 1-[[4-[2-(dimethylamino)ethyl-methylamino]-6-(methylamino)-1,3,5-triazin-2-yl]amino]cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name1-[[4-[2-(dimethylamino)ethyl-methylamino]-6-(methylamino)-1,3,5-triazin-2-yl]amino]cyclohexane-1-carbonitrile
PubChem CID110172869
Molecular FormulaC16H28N8
Molecular Weight332.46 g/mol
Exact Mass332.24
IUPAC Name1-[[4-[2-(dimethylamino)ethyl-methylamino]-6-(methylamino)-1,3,5-triazin-2-yl]amino]cyclohexane-1-carbonitrile
SMILESCNc1nc(NC2(C#N)CCCCC2)nc(N(C)CCN(C)C)n1
InChIInChI=1S/C16H28N8/c1-18-13-19-14(22-16(12-17)8-6-5-7-9-16)21-15(20-13)24(4)11-10-23(2)3/h5-11H2,1-4H3,(H2,18,19,20,21,22)
InChIKeyCAAJTOZDEUGCHM-UHFFFAOYSA-N
XLogP1.55
TPSA93.00 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.46
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-[2-(dimethylamino)ethyl-methylamino]-6-(methylamino)-1,3,5-triazin-2-yl]amino]cyclohexane-1-carbonitrile?
The IUPAC name of 1-[[4-[2-(dimethylamino)ethyl-methylamino]-6-(methylamino)-1,3,5-triazin-2-yl]amino]cyclohexane-1-carbonitrile (CID 110172869) is 1-[[4-[2-(dimethylamino)ethyl-methylamino]-6-(methylamino)-1,3,5-triazin-2-yl]amino]cyclohexane-1-carbonitrile.
What is the SMILES notation for 1-[[4-[2-(dimethylamino)ethyl-methylamino]-6-(methylamino)-1,3,5-triazin-2-yl]amino]cyclohexane-1-carbonitrile?
The canonical SMILES for 1-[[4-[2-(dimethylamino)ethyl-methylamino]-6-(methylamino)-1,3,5-triazin-2-yl]amino]cyclohexane-1-carbonitrile is CNc1nc(NC2(C#N)CCCCC2)nc(N(C)CCN(C)C)n1.
What is the InChIKey of 1-[[4-[2-(dimethylamino)ethyl-methylamino]-6-(methylamino)-1,3,5-triazin-2-yl]amino]cyclohexane-1-carbonitrile?
The InChIKey is CAAJTOZDEUGCHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N8/c1-18-13-19-14(22-16(12-17)8-6-5-7-9-16)21-15(20-13)24(4)11-10-23(2)3/h5-11H2,1-4H3,(H2,18,19,20,21,22).
What are the key properties of 1-[[4-[2-(dimethylamino)ethyl-methylamino]-6-(methylamino)-1,3,5-triazin-2-yl]amino]cyclohexane-1-carbonitrile?
1-[[4-[2-(dimethylamino)ethyl-methylamino]-6-(methylamino)-1,3,5-triazin-2-yl]amino]cyclohexane-1-carbonitrile has a molecular weight of 332.46 g/mol, XLogP of 1.55, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[2-(dimethylamino)ethyl-methylamino]-6-(methylamino)-1,3,5-triazin-2-yl]amino]cyclohexane-1-carbonitrile is sourced from PubChem (CID 110172869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).