2-[[4-chloro-6-(ethylamino)-1,3,5-triazin-2-yl]amino]-2-methylheptanenitrile

C13H21ClN6 — CID 174443110

IUPAC2-[[4-chloro-6-(ethylamino)-1,3,5-triazin-2-yl]amino]-2-methylheptanenitrile
SMILESCCCCCC(C)(C#N)Nc1nc(Cl)nc(NCC)n1
InChIInChI=1S/C13H21ClN6/c1-4-6-7-8-13(3,9-15)20-12-18-10(14)17-11(19-12)16-5-2/h4-8H2,1-3H3,(H2,16,17,18,19,20)
InChIKeyXGWQELJVKJKLCZ-UHFFFAOYSA-N
MW296.81 g/mol
LogP3.23
Rot. Bonds8

About 2-[[4-chloro-6-(ethylamino)-1,3,5-triazin-2-yl]amino]-2-methylheptanenitrile

2-[[4-chloro-6-(ethylamino)-1,3,5-triazin-2-yl]amino]-2-methylheptanenitrile (PubChem CID 174443110) has the molecular formula C13H21ClN6 and a molecular weight of 296.81 g/mol. Its IUPAC name is 2-[[4-chloro-6-(ethylamino)-1,3,5-triazin-2-yl]amino]-2-methylheptanenitrile.

Molecular Properties

Compound Name2-[[4-chloro-6-(ethylamino)-1,3,5-triazin-2-yl]amino]-2-methylheptanenitrile
PubChem CID174443110
Molecular FormulaC13H21ClN6
Molecular Weight296.81 g/mol
Exact Mass296.15
IUPAC Name2-[[4-chloro-6-(ethylamino)-1,3,5-triazin-2-yl]amino]-2-methylheptanenitrile
SMILESCCCCCC(C)(C#N)Nc1nc(Cl)nc(NCC)n1
InChIInChI=1S/C13H21ClN6/c1-4-6-7-8-13(3,9-15)20-12-18-10(14)17-11(19-12)16-5-2/h4-8H2,1-3H3,(H2,16,17,18,19,20)
InChIKeyXGWQELJVKJKLCZ-UHFFFAOYSA-N
XLogP3.23
TPSA86.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.81
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[[4-chloro-6-(ethylamino)-1,3,5-triazin-2-yl]amino]-2-methylbutanenitrile
CID 449582
2-[[4-Chloro-6-(methylamino)-1,3,5-triazin-2-yl]amino]-2-ethylbutanenitrile
CID 71727397
1-[[4-Chloro-6-(methylamino)-1,3,5-triazin-2-yl]amino]cyclohexane-1-carbonitrile
CID 71727398
1-[[4-Chloro-6-(methylamino)-1,3,5-triazin-2-yl]amino]cyclopentane-1-carbonitrile
CID 71727399
1-[[4-Chloro-6-(methylamino)-1,3,5-triazin-2-yl]amino]cycloheptane-1-carbonitrile
CID 71727400
2-[[4-Chloro-6-(methylamino)-1,3,5-triazin-2-yl]amino]-2-propylpentanenitrile
CID 71727401
1-[[4-Chloro-6-(cyclopropylamino)-1,3,5-triazin-2-yl]amino]cyclohexane-1-carbonitrile
CID 71727500
1-[[4-Chloro-6-(dimethylamino)-1,3,5-triazin-2-yl]amino]cyclohexane-1-carbonitrile
CID 71727501
1-[(4-Amino-6-chloro-1,3,5-triazin-2-yl)-methylamino]cyclohexane-1-carbonitrile
CID 71727502
1-[[4-Chloro-6-(ethylamino)-1,3,5-triazin-2-yl]amino]cyclohexane-1-carbonitrile
CID 71727608
1-[[4,6-Bis(methylamino)-1,3,5-triazin-2-yl]amino]cyclohexane-1-carbonitrile
CID 71727609
1-[[4-(Cyclopentylamino)-6-(methylamino)-1,3,5-triazin-2-yl]amino]cyclohexane-1-carbonitrile
CID 71727610

Frequently Asked Questions

What is the IUPAC name of 2-[[4-chloro-6-(ethylamino)-1,3,5-triazin-2-yl]amino]-2-methylheptanenitrile?
The IUPAC name of 2-[[4-chloro-6-(ethylamino)-1,3,5-triazin-2-yl]amino]-2-methylheptanenitrile (CID 174443110) is 2-[[4-chloro-6-(ethylamino)-1,3,5-triazin-2-yl]amino]-2-methylheptanenitrile.
What is the SMILES notation for 2-[[4-chloro-6-(ethylamino)-1,3,5-triazin-2-yl]amino]-2-methylheptanenitrile?
The canonical SMILES for 2-[[4-chloro-6-(ethylamino)-1,3,5-triazin-2-yl]amino]-2-methylheptanenitrile is CCCCCC(C)(C#N)Nc1nc(Cl)nc(NCC)n1.
What is the InChIKey of 2-[[4-chloro-6-(ethylamino)-1,3,5-triazin-2-yl]amino]-2-methylheptanenitrile?
The InChIKey is XGWQELJVKJKLCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21ClN6/c1-4-6-7-8-13(3,9-15)20-12-18-10(14)17-11(19-12)16-5-2/h4-8H2,1-3H3,(H2,16,17,18,19,20).
What are the key properties of 2-[[4-chloro-6-(ethylamino)-1,3,5-triazin-2-yl]amino]-2-methylheptanenitrile?
2-[[4-chloro-6-(ethylamino)-1,3,5-triazin-2-yl]amino]-2-methylheptanenitrile has a molecular weight of 296.81 g/mol, XLogP of 3.23, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-chloro-6-(ethylamino)-1,3,5-triazin-2-yl]amino]-2-methylheptanenitrile is sourced from PubChem (CID 174443110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).