2-[[4-(4-chloroanilino)-6-(dimethylamino)-1,3,5-triazin-2-yl]oxy]acetonitrile

C13H13ClN6O — CID 662168

IUPAC2-[[4-(4-chloroanilino)-6-(dimethylamino)-1,3,5-triazin-2-yl]oxy]acetonitrile
SMILESCN(C)c1nc(Nc2ccc(Cl)cc2)nc(OCC#N)n1
InChIInChI=1S/C13H13ClN6O/c1-20(2)12-17-11(18-13(19-12)21-8-7-15)16-10-5-3-9(14)4-6-10/h3-6H,8H2,1-2H3,(H,16,17,18,19)
InChIKeyYDQUEQNSRJTDHO-UHFFFAOYSA-N
MW304.74 g/mol
LogP2.24
Rot. Bonds5

About 2-[[4-(4-chloroanilino)-6-(dimethylamino)-1,3,5-triazin-2-yl]oxy]acetonitrile

2-[[4-(4-chloroanilino)-6-(dimethylamino)-1,3,5-triazin-2-yl]oxy]acetonitrile (PubChem CID 662168) has the molecular formula C13H13ClN6O and a molecular weight of 304.74 g/mol. Its IUPAC name is 2-[[4-(4-chloroanilino)-6-(dimethylamino)-1,3,5-triazin-2-yl]oxy]acetonitrile.

Molecular Properties

Compound Name2-[[4-(4-chloroanilino)-6-(dimethylamino)-1,3,5-triazin-2-yl]oxy]acetonitrile
PubChem CID662168
Molecular FormulaC13H13ClN6O
Molecular Weight304.74 g/mol
Exact Mass304.08
IUPAC Name2-[[4-(4-chloroanilino)-6-(dimethylamino)-1,3,5-triazin-2-yl]oxy]acetonitrile
SMILESCN(C)c1nc(Nc2ccc(Cl)cc2)nc(OCC#N)n1
InChIInChI=1S/C13H13ClN6O/c1-20(2)12-17-11(18-13(19-12)21-8-7-15)16-10-5-3-9(14)4-6-10/h3-6H,8H2,1-2H3,(H,16,17,18,19)
InChIKeyYDQUEQNSRJTDHO-UHFFFAOYSA-N
XLogP2.24
TPSA86.96 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.74
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[[4-(4-chloroanilino)-6-(dimethylamino)-1,3,5-triazin-2-yl]oxy]acetonitrile with MolForge

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Related Compounds

Chlorazanil
CID 10374
N-methyl-N'-phenyl-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine
CID 2266465
Chlorazanil Hydrochloride
CID 23616906
4,6-dichloro-N-(4-chlorophenyl)-1,3,5-triazin-2-amine
CID 16763
2-[[4-(4-Chloroanilino)-6-(1-pyrrolidinyl)-1,3,5-triazin-2-yl]amino]ethanol
CID 2055451
2-({4-[(4-Chlorophenyl)amino]-6-(morpholin-4-yl)-1,3,5-triazin-2-yl}amino)ethan-1-ol
CID 3141864
N-(3,4-Dichloro-phenyl)-N',N',N'',N''-tetramethyl-[1,3,5]triazine-2,4,6-triamine
CID 766777
[4-(4-Chloro-phenylamino)-6-diethylamino-[1,3,5]triazin-2-yloxy]-acetonitrile
CID 647226
(4-Chloro-phenyl)-[4-morpholin-4-yl-6-(2,2,2-trifluoro-1-trifluoromethyl-ethoxy)-[1,3,5]triazin-2-yl]-amine
CID 2237865
1-[2-[[4,6-Bis(dimethylamino)-1,3,5-triazin-2-yl]oxy]ethyl]-3-(4-chlorophenyl)urea
CID 2239351
2-({4-[(4-Chlorophenyl)amino]-6-ethoxy-1,3,5-triazin-2-YL}amino)ethan-1-OL
CID 5124090
4,6-diethoxy-N-phenyl-1,3,5-triazin-2-amine
CID 35025

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-chloroanilino)-6-(dimethylamino)-1,3,5-triazin-2-yl]oxy]acetonitrile?
The IUPAC name of 2-[[4-(4-chloroanilino)-6-(dimethylamino)-1,3,5-triazin-2-yl]oxy]acetonitrile (CID 662168) is 2-[[4-(4-chloroanilino)-6-(dimethylamino)-1,3,5-triazin-2-yl]oxy]acetonitrile.
What is the SMILES notation for 2-[[4-(4-chloroanilino)-6-(dimethylamino)-1,3,5-triazin-2-yl]oxy]acetonitrile?
The canonical SMILES for 2-[[4-(4-chloroanilino)-6-(dimethylamino)-1,3,5-triazin-2-yl]oxy]acetonitrile is CN(C)c1nc(Nc2ccc(Cl)cc2)nc(OCC#N)n1.
What is the InChIKey of 2-[[4-(4-chloroanilino)-6-(dimethylamino)-1,3,5-triazin-2-yl]oxy]acetonitrile?
The InChIKey is YDQUEQNSRJTDHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN6O/c1-20(2)12-17-11(18-13(19-12)21-8-7-15)16-10-5-3-9(14)4-6-10/h3-6H,8H2,1-2H3,(H,16,17,18,19).
What are the key properties of 2-[[4-(4-chloroanilino)-6-(dimethylamino)-1,3,5-triazin-2-yl]oxy]acetonitrile?
2-[[4-(4-chloroanilino)-6-(dimethylamino)-1,3,5-triazin-2-yl]oxy]acetonitrile has a molecular weight of 304.74 g/mol, XLogP of 2.24, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-chloroanilino)-6-(dimethylamino)-1,3,5-triazin-2-yl]oxy]acetonitrile is sourced from PubChem (CID 662168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).