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

C20H22N6OS — CID 2236683

IUPAC2-[[4-(benzylamino)-6-(dimethylamino)-1,3,5-triazin-2-yl]sulfanyl]-N-phenylacetamide
SMILESCN(C)c1nc(NCc2ccccc2)nc(SCC(=O)Nc2ccccc2)n1
InChIInChI=1S/C20H22N6OS/c1-26(2)19-23-18(21-13-15-9-5-3-6-10-15)24-20(25-19)28-14-17(27)22-16-11-7-4-8-12-16/h3-12H,13-14H2,1-2H3,(H,22,27)(H,21,23,24,25)
InChIKeyMHPZAFBGDOALGG-UHFFFAOYSA-N
MW394.50 g/mol
LogP3.28
Rot. Bonds8

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

2-[[4-(benzylamino)-6-(dimethylamino)-1,3,5-triazin-2-yl]sulfanyl]-N-phenylacetamide (PubChem CID 2236683) has the molecular formula C20H22N6OS and a molecular weight of 394.50 g/mol. Its IUPAC name is 2-[[4-(benzylamino)-6-(dimethylamino)-1,3,5-triazin-2-yl]sulfanyl]-N-phenylacetamide.

Molecular Properties

Compound Name2-[[4-(benzylamino)-6-(dimethylamino)-1,3,5-triazin-2-yl]sulfanyl]-N-phenylacetamide
PubChem CID2236683
Molecular FormulaC20H22N6OS
Molecular Weight394.50 g/mol
Exact Mass394.16
IUPAC Name2-[[4-(benzylamino)-6-(dimethylamino)-1,3,5-triazin-2-yl]sulfanyl]-N-phenylacetamide
SMILESCN(C)c1nc(NCc2ccccc2)nc(SCC(=O)Nc2ccccc2)n1
InChIInChI=1S/C20H22N6OS/c1-26(2)19-23-18(21-13-15-9-5-3-6-10-15)24-20(25-19)28-14-17(27)22-16-11-7-4-8-12-16/h3-12H,13-14H2,1-2H3,(H,22,27)(H,21,23,24,25)
InChIKeyMHPZAFBGDOALGG-UHFFFAOYSA-N
XLogP3.28
TPSA83.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.50
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(benzylamino)-6-(dimethylamino)-1,3,5-triazin-2-yl]sulfanyl]-N-phenylacetamide?
The IUPAC name of 2-[[4-(benzylamino)-6-(dimethylamino)-1,3,5-triazin-2-yl]sulfanyl]-N-phenylacetamide (CID 2236683) is 2-[[4-(benzylamino)-6-(dimethylamino)-1,3,5-triazin-2-yl]sulfanyl]-N-phenylacetamide.
What is the SMILES notation for 2-[[4-(benzylamino)-6-(dimethylamino)-1,3,5-triazin-2-yl]sulfanyl]-N-phenylacetamide?
The canonical SMILES for 2-[[4-(benzylamino)-6-(dimethylamino)-1,3,5-triazin-2-yl]sulfanyl]-N-phenylacetamide is CN(C)c1nc(NCc2ccccc2)nc(SCC(=O)Nc2ccccc2)n1.
What is the InChIKey of 2-[[4-(benzylamino)-6-(dimethylamino)-1,3,5-triazin-2-yl]sulfanyl]-N-phenylacetamide?
The InChIKey is MHPZAFBGDOALGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6OS/c1-26(2)19-23-18(21-13-15-9-5-3-6-10-15)24-20(25-19)28-14-17(27)22-16-11-7-4-8-12-16/h3-12H,13-14H2,1-2H3,(H,22,27)(H,21,23,24,25).
What are the key properties of 2-[[4-(benzylamino)-6-(dimethylamino)-1,3,5-triazin-2-yl]sulfanyl]-N-phenylacetamide?
2-[[4-(benzylamino)-6-(dimethylamino)-1,3,5-triazin-2-yl]sulfanyl]-N-phenylacetamide has a molecular weight of 394.50 g/mol, XLogP of 3.28, 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-phenylacetamide is sourced from PubChem (CID 2236683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).