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

C20H22N6OS — CID 1289186

IUPAC2-[[4-(benzylamino)-6-(ethylamino)-1,3,5-triazin-2-yl]sulfanyl]-N-phenylacetamide
SMILESCCNc1nc(NCc2ccccc2)nc(SCC(=O)Nc2ccccc2)n1
InChIInChI=1S/C20H22N6OS/c1-2-21-18-24-19(22-13-15-9-5-3-6-10-15)26-20(25-18)28-14-17(27)23-16-11-7-4-8-12-16/h3-12H,2,13-14H2,1H3,(H,23,27)(H2,21,22,24,25,26)
InChIKeyGGXQZTOVMPNSSY-UHFFFAOYSA-N
MW394.50 g/mol
LogP3.65
Rot. Bonds9

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

2-[[4-(benzylamino)-6-(ethylamino)-1,3,5-triazin-2-yl]sulfanyl]-N-phenylacetamide (PubChem CID 1289186) has the molecular formula C20H22N6OS and a molecular weight of 394.50 g/mol. Its IUPAC name is 2-[[4-(benzylamino)-6-(ethylamino)-1,3,5-triazin-2-yl]sulfanyl]-N-phenylacetamide.

Molecular Properties

Compound Name2-[[4-(benzylamino)-6-(ethylamino)-1,3,5-triazin-2-yl]sulfanyl]-N-phenylacetamide
PubChem CID1289186
Molecular FormulaC20H22N6OS
Molecular Weight394.50 g/mol
Exact Mass394.16
IUPAC Name2-[[4-(benzylamino)-6-(ethylamino)-1,3,5-triazin-2-yl]sulfanyl]-N-phenylacetamide
SMILESCCNc1nc(NCc2ccccc2)nc(SCC(=O)Nc2ccccc2)n1
InChIInChI=1S/C20H22N6OS/c1-2-21-18-24-19(22-13-15-9-5-3-6-10-15)26-20(25-18)28-14-17(27)23-16-11-7-4-8-12-16/h3-12H,2,13-14H2,1H3,(H,23,27)(H2,21,22,24,25,26)
InChIKeyGGXQZTOVMPNSSY-UHFFFAOYSA-N
XLogP3.65
TPSA91.83 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.50
LogP ≤ 53.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(benzylamino)-6-(ethylamino)-1,3,5-triazin-2-yl]sulfanyl]-N-phenylacetamide?
The IUPAC name of 2-[[4-(benzylamino)-6-(ethylamino)-1,3,5-triazin-2-yl]sulfanyl]-N-phenylacetamide (CID 1289186) is 2-[[4-(benzylamino)-6-(ethylamino)-1,3,5-triazin-2-yl]sulfanyl]-N-phenylacetamide.
What is the SMILES notation for 2-[[4-(benzylamino)-6-(ethylamino)-1,3,5-triazin-2-yl]sulfanyl]-N-phenylacetamide?
The canonical SMILES for 2-[[4-(benzylamino)-6-(ethylamino)-1,3,5-triazin-2-yl]sulfanyl]-N-phenylacetamide is CCNc1nc(NCc2ccccc2)nc(SCC(=O)Nc2ccccc2)n1.
What is the InChIKey of 2-[[4-(benzylamino)-6-(ethylamino)-1,3,5-triazin-2-yl]sulfanyl]-N-phenylacetamide?
The InChIKey is GGXQZTOVMPNSSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6OS/c1-2-21-18-24-19(22-13-15-9-5-3-6-10-15)26-20(25-18)28-14-17(27)23-16-11-7-4-8-12-16/h3-12H,2,13-14H2,1H3,(H,23,27)(H2,21,22,24,25,26).
What are the key properties of 2-[[4-(benzylamino)-6-(ethylamino)-1,3,5-triazin-2-yl]sulfanyl]-N-phenylacetamide?
2-[[4-(benzylamino)-6-(ethylamino)-1,3,5-triazin-2-yl]sulfanyl]-N-phenylacetamide has a molecular weight of 394.50 g/mol, XLogP of 3.65, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(benzylamino)-6-(ethylamino)-1,3,5-triazin-2-yl]sulfanyl]-N-phenylacetamide is sourced from PubChem (CID 1289186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).