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

C12H11ClN6 — CID 80852558

IUPAC2-[[4-chloro-6-(methylamino)-1,3,5-triazin-2-yl]-methylamino]benzonitrile
SMILESCNc1nc(Cl)nc(N(C)c2ccccc2C#N)n1
InChIInChI=1S/C12H11ClN6/c1-15-11-16-10(13)17-12(18-11)19(2)9-6-4-3-5-8(9)7-14/h3-6H,1-2H3,(H,15,16,17,18)
InChIKeyMRTTUKDUCRWAKW-UHFFFAOYSA-N
MW274.72 g/mol
LogP2.21
Rot. Bonds3

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

2-[[4-chloro-6-(methylamino)-1,3,5-triazin-2-yl]-methylamino]benzonitrile (PubChem CID 80852558) has the molecular formula C12H11ClN6 and a molecular weight of 274.72 g/mol. Its IUPAC name is 2-[[4-chloro-6-(methylamino)-1,3,5-triazin-2-yl]-methylamino]benzonitrile.

Molecular Properties

Compound Name2-[[4-chloro-6-(methylamino)-1,3,5-triazin-2-yl]-methylamino]benzonitrile
PubChem CID80852558
Molecular FormulaC12H11ClN6
Molecular Weight274.72 g/mol
Exact Mass274.07
IUPAC Name2-[[4-chloro-6-(methylamino)-1,3,5-triazin-2-yl]-methylamino]benzonitrile
SMILESCNc1nc(Cl)nc(N(C)c2ccccc2C#N)n1
InChIInChI=1S/C12H11ClN6/c1-15-11-16-10(13)17-12(18-11)19(2)9-6-4-3-5-8(9)7-14/h3-6H,1-2H3,(H,15,16,17,18)
InChIKeyMRTTUKDUCRWAKW-UHFFFAOYSA-N
XLogP2.21
TPSA77.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.72
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]-methylamino]benzonitrile
CID 80852633
2-[(4-ethoxy-6-hydrazinyl-1,3,5-triazin-2-yl)-methylamino]benzonitrile
CID 80930123
2-(2-cyano-N-methylanilino)-6-methylpyrimidine-4-carbonitrile
CID 107543256
2-[methyl-[2-(methylamino)-7H-purin-6-yl]amino]benzonitrile
CID 114785699
6-chloro-2-N-(3-methoxyphenyl)-2-N,4-N-dimethyl-1,3,5-triazine-2,4-diamine
CID 80817157
2-[[4-chloro-6-(methylamino)-1,3,5-triazin-2-yl]-(cyanomethyl)amino]acetonitrile
CID 80754360
3-[benzyl-[4-chloro-6-(methylamino)-1,3,5-triazin-2-yl]amino]propanenitrile
CID 110172874
2-[(2-chloro-7H-purin-6-yl)-methylamino]benzonitrile
CID 104697441
2-[methyl-[6-(methylamino)-2-propan-2-ylpyrimidin-4-yl]amino]benzonitrile
CID 80955643
4-[[4-chloro-6-(dimethylamino)-1,3,5-triazin-2-yl]amino]benzene-1,2-dicarbonitrile
CID 107792353
2-(2-amino-3-chloro-N-methylanilino)benzonitrile
CID 104834743
2-[[4-chloro-5-(chloromethyl)-1,3-thiazol-2-yl]-methylamino]benzonitrile
CID 80687683

Frequently Asked Questions

What is the IUPAC name of 2-[[4-chloro-6-(methylamino)-1,3,5-triazin-2-yl]-methylamino]benzonitrile?
The IUPAC name of 2-[[4-chloro-6-(methylamino)-1,3,5-triazin-2-yl]-methylamino]benzonitrile (CID 80852558) is 2-[[4-chloro-6-(methylamino)-1,3,5-triazin-2-yl]-methylamino]benzonitrile.
What is the SMILES notation for 2-[[4-chloro-6-(methylamino)-1,3,5-triazin-2-yl]-methylamino]benzonitrile?
The canonical SMILES for 2-[[4-chloro-6-(methylamino)-1,3,5-triazin-2-yl]-methylamino]benzonitrile is CNc1nc(Cl)nc(N(C)c2ccccc2C#N)n1.
What is the InChIKey of 2-[[4-chloro-6-(methylamino)-1,3,5-triazin-2-yl]-methylamino]benzonitrile?
The InChIKey is MRTTUKDUCRWAKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN6/c1-15-11-16-10(13)17-12(18-11)19(2)9-6-4-3-5-8(9)7-14/h3-6H,1-2H3,(H,15,16,17,18).
What are the key properties of 2-[[4-chloro-6-(methylamino)-1,3,5-triazin-2-yl]-methylamino]benzonitrile?
2-[[4-chloro-6-(methylamino)-1,3,5-triazin-2-yl]-methylamino]benzonitrile has a molecular weight of 274.72 g/mol, XLogP of 2.21, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-chloro-6-(methylamino)-1,3,5-triazin-2-yl]-methylamino]benzonitrile is sourced from PubChem (CID 80852558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).