[4-chloro-6-(4-methylanilino)-1,3,5-triazin-2-yl]-methylcyanamide

C12H11ClN6 — CID 826222

IUPAC[4-chloro-6-(4-methylanilino)-1,3,5-triazin-2-yl]-methylcyanamide
SMILESCc1ccc(Nc2nc(Cl)nc(N(C)C#N)n2)cc1
InChIInChI=1S/C12H11ClN6/c1-8-3-5-9(6-4-8)15-11-16-10(13)17-12(18-11)19(2)7-14/h3-6H,1-2H3,(H,15,16,17,18)
InChIKeyJLLCHARGIPYMIT-UHFFFAOYSA-N
MW274.72 g/mol
LogP2.49
Rot. Bonds3

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

[4-chloro-6-(4-methylanilino)-1,3,5-triazin-2-yl]-methylcyanamide (PubChem CID 826222) has the molecular formula C12H11ClN6 and a molecular weight of 274.72 g/mol. Its IUPAC name is [4-chloro-6-(4-methylanilino)-1,3,5-triazin-2-yl]-methylcyanamide.

Molecular Properties

Compound Name[4-chloro-6-(4-methylanilino)-1,3,5-triazin-2-yl]-methylcyanamide
PubChem CID826222
Molecular FormulaC12H11ClN6
Molecular Weight274.72 g/mol
Exact Mass274.07
IUPAC Name[4-chloro-6-(4-methylanilino)-1,3,5-triazin-2-yl]-methylcyanamide
SMILESCc1ccc(Nc2nc(Cl)nc(N(C)C#N)n2)cc1
InChIInChI=1S/C12H11ClN6/c1-8-3-5-9(6-4-8)15-11-16-10(13)17-12(18-11)19(2)7-14/h3-6H,1-2H3,(H,15,16,17,18)
InChIKeyJLLCHARGIPYMIT-UHFFFAOYSA-N
XLogP2.49
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 ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

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Related Compounds

[4-chloro-6-(4-chloroanilino)-1,3,5-triazin-2-yl]-methylcyanamide
CID 826219
4-[[4-chloro-6-(dimethylamino)-1,3,5-triazin-2-yl]amino]benzene-1,2-dicarbonitrile
CID 107792353
6-chloro-4-N-(4-ethylphenyl)-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine
CID 62868831
4-chloro-N-(4-methylphenyl)-6-(4-methylphenyl)sulfanyl-1,3,5-triazin-2-amine
CID 141495635
4-chloro-6-ethoxy-N-(4-methylphenyl)-1,3,5-triazin-2-amine
CID 62859043
4-N-(3-bromo-5-methylphenyl)-6-chloro-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine
CID 107576918
4-chloro-6-(4-methylphenyl)-N-(4-nitrophenyl)-1,3,5-triazin-2-amine
CID 86176201
4-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]benzonitrile
CID 80760660
4-chloro-N-(4-fluorophenyl)-6-(4-methylphenyl)sulfanyl-1,3,5-triazin-2-amine
CID 141495632
6-chloro-2-N,4-N-bis(4-methoxyphenyl)-1,3,5-triazine-2,4-diamine
CID 23191
2-N,4-N-bis(4-methylphenyl)-1,3,5-triazine-2,4,6-triamine
CID 12655286
4-[(4-chloro-5,6-dimethylpyrimidin-2-yl)amino]benzonitrile
CID 94672614

Frequently Asked Questions

What is the IUPAC name of [4-chloro-6-(4-methylanilino)-1,3,5-triazin-2-yl]-methylcyanamide?
The IUPAC name of [4-chloro-6-(4-methylanilino)-1,3,5-triazin-2-yl]-methylcyanamide (CID 826222) is [4-chloro-6-(4-methylanilino)-1,3,5-triazin-2-yl]-methylcyanamide.
What is the SMILES notation for [4-chloro-6-(4-methylanilino)-1,3,5-triazin-2-yl]-methylcyanamide?
The canonical SMILES for [4-chloro-6-(4-methylanilino)-1,3,5-triazin-2-yl]-methylcyanamide is Cc1ccc(Nc2nc(Cl)nc(N(C)C#N)n2)cc1.
What is the InChIKey of [4-chloro-6-(4-methylanilino)-1,3,5-triazin-2-yl]-methylcyanamide?
The InChIKey is JLLCHARGIPYMIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN6/c1-8-3-5-9(6-4-8)15-11-16-10(13)17-12(18-11)19(2)7-14/h3-6H,1-2H3,(H,15,16,17,18).
What are the key properties of [4-chloro-6-(4-methylanilino)-1,3,5-triazin-2-yl]-methylcyanamide?
[4-chloro-6-(4-methylanilino)-1,3,5-triazin-2-yl]-methylcyanamide has a molecular weight of 274.72 g/mol, XLogP of 2.49, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-6-(4-methylanilino)-1,3,5-triazin-2-yl]-methylcyanamide is sourced from PubChem (CID 826222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).