2-[[4-(benzylamino)-6-(dimethylamino)-1,3,5-triazin-2-yl]sulfanyl]-N-(2-chlorophenyl)acetamide

C20H21ClN6OS — CID 2213607

IUPAC2-[[4-(benzylamino)-6-(dimethylamino)-1,3,5-triazin-2-yl]sulfanyl]-N-(2-chlorophenyl)acetamide
SMILESCN(C)c1nc(NCc2ccccc2)nc(SCC(=O)Nc2ccccc2Cl)n1
InChIInChI=1S/C20H21ClN6OS/c1-27(2)19-24-18(22-12-14-8-4-3-5-9-14)25-20(26-19)29-13-17(28)23-16-11-7-6-10-15(16)21/h3-11H,12-13H2,1-2H3,(H,23,28)(H,22,24,25,26)
InChIKeyXIXZBGDWIZFXMX-UHFFFAOYSA-N
MW428.95 g/mol
LogP3.93
Rot. Bonds8

About 2-[[4-(benzylamino)-6-(dimethylamino)-1,3,5-triazin-2-yl]sulfanyl]-N-(2-chlorophenyl)acetamide

2-[[4-(benzylamino)-6-(dimethylamino)-1,3,5-triazin-2-yl]sulfanyl]-N-(2-chlorophenyl)acetamide (PubChem CID 2213607) has the molecular formula C20H21ClN6OS and a molecular weight of 428.95 g/mol. Its IUPAC name is 2-[[4-(benzylamino)-6-(dimethylamino)-1,3,5-triazin-2-yl]sulfanyl]-N-(2-chlorophenyl)acetamide.

Molecular Properties

Compound Name2-[[4-(benzylamino)-6-(dimethylamino)-1,3,5-triazin-2-yl]sulfanyl]-N-(2-chlorophenyl)acetamide
PubChem CID2213607
Molecular FormulaC20H21ClN6OS
Molecular Weight428.95 g/mol
Exact Mass428.12
IUPAC Name2-[[4-(benzylamino)-6-(dimethylamino)-1,3,5-triazin-2-yl]sulfanyl]-N-(2-chlorophenyl)acetamide
SMILESCN(C)c1nc(NCc2ccccc2)nc(SCC(=O)Nc2ccccc2Cl)n1
InChIInChI=1S/C20H21ClN6OS/c1-27(2)19-24-18(22-12-14-8-4-3-5-9-14)25-20(26-19)29-13-17(28)23-16-11-7-6-10-15(16)21/h3-11H,12-13H2,1-2H3,(H,23,28)(H,22,24,25,26)
InChIKeyXIXZBGDWIZFXMX-UHFFFAOYSA-N
XLogP3.93
TPSA83.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.95
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-(2-Chloro-phenyl)-2-(4-dimethylamino-6-methoxy-[1,3,5]triazin-2-ylsulfanyl)-acetamide
CID 1916401
(4R)-3-[4-[4-(2-chlorophenyl)piperazin-1-yl]-6-(2-methylanilino)-1,3,5-triazin-2-yl]-N-[2-(hydroxyamino)-2-oxoethyl]-1,3-thiazolidine-4-carboxamide
CID 70702104
N-(3,4-dichlorophenyl)-2-{[4-(dimethylamino)-6-(ethylamino)-1,3,5-triazin-2-yl]thio}acetamide
CID 1087034
2-{[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]sulfanyl}-N-(2-methylphenyl)acetamide
CID 1252650
2-{[4-(benzylamino)-6-(dimethylamino)-1,3,5-triazin-2-yl]thio}-N-phenylacetamide
CID 2236683
2-({4-[(4-Fluorophenyl)amino]-6-[(1-phenylethyl)amino]-1,3,5-triazin-2-yl}thio)acetamide
CID 2967128
2-{[4-(benzylamino)-6-(dimethylamino)-1,3,5-triazin-2-yl]sulfanyl}-N-phenylpropanamide
CID 3572223
2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-chlorophenyl)acetamide
CID 1151549
2-{[4-(tert-butylamino)-6-(4-morpholinyl)-1,3,5-triazin-2-yl]thio}-N-(2-chlorophenyl)acetamide
CID 1251122
2-{[4-anilino-6-(4-morpholinyl)-1,3,5-triazin-2-yl]thio}-N-(2-chlorophenyl)acetamide
CID 1251793
2-{[4-(benzylamino)-6-(ethylamino)-1,3,5-triazin-2-yl]thio}-N-phenylacetamide
CID 1289186
2-{[4-(benzylamino)-6-(dimethylamino)-1,3,5-triazin-2-yl]thio}-N-(3,4-dichlorophenyl)acetamide
CID 2215367

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(benzylamino)-6-(dimethylamino)-1,3,5-triazin-2-yl]sulfanyl]-N-(2-chlorophenyl)acetamide?
The IUPAC name of 2-[[4-(benzylamino)-6-(dimethylamino)-1,3,5-triazin-2-yl]sulfanyl]-N-(2-chlorophenyl)acetamide (CID 2213607) is 2-[[4-(benzylamino)-6-(dimethylamino)-1,3,5-triazin-2-yl]sulfanyl]-N-(2-chlorophenyl)acetamide.
What is the SMILES notation for 2-[[4-(benzylamino)-6-(dimethylamino)-1,3,5-triazin-2-yl]sulfanyl]-N-(2-chlorophenyl)acetamide?
The canonical SMILES for 2-[[4-(benzylamino)-6-(dimethylamino)-1,3,5-triazin-2-yl]sulfanyl]-N-(2-chlorophenyl)acetamide is CN(C)c1nc(NCc2ccccc2)nc(SCC(=O)Nc2ccccc2Cl)n1.
What is the InChIKey of 2-[[4-(benzylamino)-6-(dimethylamino)-1,3,5-triazin-2-yl]sulfanyl]-N-(2-chlorophenyl)acetamide?
The InChIKey is XIXZBGDWIZFXMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN6OS/c1-27(2)19-24-18(22-12-14-8-4-3-5-9-14)25-20(26-19)29-13-17(28)23-16-11-7-6-10-15(16)21/h3-11H,12-13H2,1-2H3,(H,23,28)(H,22,24,25,26).
What are the key properties of 2-[[4-(benzylamino)-6-(dimethylamino)-1,3,5-triazin-2-yl]sulfanyl]-N-(2-chlorophenyl)acetamide?
2-[[4-(benzylamino)-6-(dimethylamino)-1,3,5-triazin-2-yl]sulfanyl]-N-(2-chlorophenyl)acetamide has a molecular weight of 428.95 g/mol, XLogP of 3.93, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(benzylamino)-6-(dimethylamino)-1,3,5-triazin-2-yl]sulfanyl]-N-(2-chlorophenyl)acetamide is sourced from PubChem (CID 2213607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).