1-[[4-chloro-6-(methylamino)-1,3,5-triazin-2-yl]amino]cycloheptane-1-carbonitrile

C12H17ClN6 — CID 71727400

IUPAC1-[[4-chloro-6-(methylamino)-1,3,5-triazin-2-yl]amino]cycloheptane-1-carbonitrile
SMILESCNc1nc(Cl)nc(NC2(C#N)CCCCCC2)n1
InChIInChI=1S/C12H17ClN6/c1-15-10-16-9(13)17-11(18-10)19-12(8-14)6-4-2-3-5-7-12/h2-7H2,1H3,(H2,15,16,17,18,19)
InChIKeyARPKBROSLCOBKL-UHFFFAOYSA-N
MW280.76 g/mol
LogP2.60
Rot. Bonds3

About 1-[[4-chloro-6-(methylamino)-1,3,5-triazin-2-yl]amino]cycloheptane-1-carbonitrile

1-[[4-chloro-6-(methylamino)-1,3,5-triazin-2-yl]amino]cycloheptane-1-carbonitrile (PubChem CID 71727400) has the molecular formula C12H17ClN6 and a molecular weight of 280.76 g/mol. Its IUPAC name is 1-[[4-chloro-6-(methylamino)-1,3,5-triazin-2-yl]amino]cycloheptane-1-carbonitrile.

Molecular Properties

Compound Name1-[[4-chloro-6-(methylamino)-1,3,5-triazin-2-yl]amino]cycloheptane-1-carbonitrile
PubChem CID71727400
Molecular FormulaC12H17ClN6
Molecular Weight280.76 g/mol
Exact Mass280.12
IUPAC Name1-[[4-chloro-6-(methylamino)-1,3,5-triazin-2-yl]amino]cycloheptane-1-carbonitrile
SMILESCNc1nc(Cl)nc(NC2(C#N)CCCCCC2)n1
InChIInChI=1S/C12H17ClN6/c1-15-10-16-9(13)17-11(18-10)19-12(8-14)6-4-2-3-5-7-12/h2-7H2,1H3,(H2,15,16,17,18,19)
InChIKeyARPKBROSLCOBKL-UHFFFAOYSA-N
XLogP2.60
TPSA86.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.76
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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
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-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-(Dimethylamino)-6-(methylamino)-1,3,5-triazin-2-yl]amino]cyclohexane-1-carbonitrile
CID 71727612
1-[[4-Amino-6-(methylamino)-1,3,5-triazin-2-yl]amino]cyclohexane-1-carbonitrile
CID 71727507
2-N-(4-methylcycloheptyl)-1,3,5-triazine-2,4,6-triamine
CID 134257615
2-[[4-Chloro-6-(ethylamino)-1,3,5-triazin-2-yl]amino]-2-methylheptanenitrile
CID 174443110

Frequently Asked Questions

What is the IUPAC name of 1-[[4-chloro-6-(methylamino)-1,3,5-triazin-2-yl]amino]cycloheptane-1-carbonitrile?
The IUPAC name of 1-[[4-chloro-6-(methylamino)-1,3,5-triazin-2-yl]amino]cycloheptane-1-carbonitrile (CID 71727400) is 1-[[4-chloro-6-(methylamino)-1,3,5-triazin-2-yl]amino]cycloheptane-1-carbonitrile.
What is the SMILES notation for 1-[[4-chloro-6-(methylamino)-1,3,5-triazin-2-yl]amino]cycloheptane-1-carbonitrile?
The canonical SMILES for 1-[[4-chloro-6-(methylamino)-1,3,5-triazin-2-yl]amino]cycloheptane-1-carbonitrile is CNc1nc(Cl)nc(NC2(C#N)CCCCCC2)n1.
What is the InChIKey of 1-[[4-chloro-6-(methylamino)-1,3,5-triazin-2-yl]amino]cycloheptane-1-carbonitrile?
The InChIKey is ARPKBROSLCOBKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN6/c1-15-10-16-9(13)17-11(18-10)19-12(8-14)6-4-2-3-5-7-12/h2-7H2,1H3,(H2,15,16,17,18,19).
What are the key properties of 1-[[4-chloro-6-(methylamino)-1,3,5-triazin-2-yl]amino]cycloheptane-1-carbonitrile?
1-[[4-chloro-6-(methylamino)-1,3,5-triazin-2-yl]amino]cycloheptane-1-carbonitrile has a molecular weight of 280.76 g/mol, XLogP of 2.60, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-chloro-6-(methylamino)-1,3,5-triazin-2-yl]amino]cycloheptane-1-carbonitrile is sourced from PubChem (CID 71727400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).