4-[[4-chloro-6-(dimethylamino)-1,3,5-triazin-2-yl]amino]benzene-1,2-dicarbonitrile

C13H10ClN7 — CID 107792353

IUPAC4-[[4-chloro-6-(dimethylamino)-1,3,5-triazin-2-yl]amino]benzene-1,2-dicarbonitrile
SMILESCN(C)c1nc(Cl)nc(Nc2ccc(C#N)c(C#N)c2)n1
InChIInChI=1S/C13H10ClN7/c1-21(2)13-19-11(14)18-12(20-13)17-10-4-3-8(6-15)9(5-10)7-16/h3-5H,1-2H3,(H,17,18,19,20)
InChIKeyKRDJLUCNMCWWLW-UHFFFAOYSA-N
MW299.73 g/mol
LogP2.08
Rot. Bonds3

About 4-[[4-chloro-6-(dimethylamino)-1,3,5-triazin-2-yl]amino]benzene-1,2-dicarbonitrile

4-[[4-chloro-6-(dimethylamino)-1,3,5-triazin-2-yl]amino]benzene-1,2-dicarbonitrile (PubChem CID 107792353) has the molecular formula C13H10ClN7 and a molecular weight of 299.73 g/mol. Its IUPAC name is 4-[[4-chloro-6-(dimethylamino)-1,3,5-triazin-2-yl]amino]benzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name4-[[4-chloro-6-(dimethylamino)-1,3,5-triazin-2-yl]amino]benzene-1,2-dicarbonitrile
PubChem CID107792353
Molecular FormulaC13H10ClN7
Molecular Weight299.73 g/mol
Exact Mass299.07
IUPAC Name4-[[4-chloro-6-(dimethylamino)-1,3,5-triazin-2-yl]amino]benzene-1,2-dicarbonitrile
SMILESCN(C)c1nc(Cl)nc(Nc2ccc(C#N)c(C#N)c2)n1
InChIInChI=1S/C13H10ClN7/c1-21(2)13-19-11(14)18-12(20-13)17-10-4-3-8(6-15)9(5-10)7-16/h3-5H,1-2H3,(H,17,18,19,20)
InChIKeyKRDJLUCNMCWWLW-UHFFFAOYSA-N
XLogP2.08
TPSA101.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.73
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

5-bromo-2-[[4-chloro-6-(dimethylamino)-1,3,5-triazin-2-yl]amino]benzonitrile
CID 82703983
5-[[4-(dimethylamino)-6-(methylamino)-1,3,5-triazin-2-yl]amino]-2-fluorobenzonitrile
CID 80798763
5-[[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]amino]-2-fluorobenzonitrile
CID 80827082
5-[[4-(dimethylamino)-6-hydrazinyl-1,3,5-triazin-2-yl]amino]-2-fluorobenzonitrile
CID 80902716
6-chloro-4-N-(4-ethylphenyl)-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine
CID 62868831
[4-chloro-6-(4-chloroanilino)-1,3,5-triazin-2-yl]-methylcyanamide
CID 826219
[4-chloro-6-(4-methylanilino)-1,3,5-triazin-2-yl]-methylcyanamide
CID 826222
4-N-(3-bromo-5-methylphenyl)-6-chloro-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine
CID 107576918
6-chloro-2-N,2-N-dimethyl-4-N-(2,4,5-trichlorophenyl)-1,3,5-triazine-2,4-diamine
CID 63549392
6-chloro-4-N-(2,5-dichlorophenyl)-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine
CID 55124757
6-chloro-4-N-(2,6-dichloro-4-fluorophenyl)-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine
CID 83077703
4-N-(3,4-dichlorophenyl)-6-N-ethyl-2-N,2-N-dimethyl-1,3,5-triazine-2,4,6-triamine
CID 80769203

Frequently Asked Questions

What is the IUPAC name of 4-[[4-chloro-6-(dimethylamino)-1,3,5-triazin-2-yl]amino]benzene-1,2-dicarbonitrile?
The IUPAC name of 4-[[4-chloro-6-(dimethylamino)-1,3,5-triazin-2-yl]amino]benzene-1,2-dicarbonitrile (CID 107792353) is 4-[[4-chloro-6-(dimethylamino)-1,3,5-triazin-2-yl]amino]benzene-1,2-dicarbonitrile.
What is the SMILES notation for 4-[[4-chloro-6-(dimethylamino)-1,3,5-triazin-2-yl]amino]benzene-1,2-dicarbonitrile?
The canonical SMILES for 4-[[4-chloro-6-(dimethylamino)-1,3,5-triazin-2-yl]amino]benzene-1,2-dicarbonitrile is CN(C)c1nc(Cl)nc(Nc2ccc(C#N)c(C#N)c2)n1.
What is the InChIKey of 4-[[4-chloro-6-(dimethylamino)-1,3,5-triazin-2-yl]amino]benzene-1,2-dicarbonitrile?
The InChIKey is KRDJLUCNMCWWLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClN7/c1-21(2)13-19-11(14)18-12(20-13)17-10-4-3-8(6-15)9(5-10)7-16/h3-5H,1-2H3,(H,17,18,19,20).
What are the key properties of 4-[[4-chloro-6-(dimethylamino)-1,3,5-triazin-2-yl]amino]benzene-1,2-dicarbonitrile?
4-[[4-chloro-6-(dimethylamino)-1,3,5-triazin-2-yl]amino]benzene-1,2-dicarbonitrile has a molecular weight of 299.73 g/mol, XLogP of 2.08, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-chloro-6-(dimethylamino)-1,3,5-triazin-2-yl]amino]benzene-1,2-dicarbonitrile is sourced from PubChem (CID 107792353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).