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

C21H24N6OS — CID 3572223

IUPAC2-[[4-(benzylamino)-6-(dimethylamino)-1,3,5-triazin-2-yl]sulfanyl]-N-phenylpropanamide
SMILESCC(Sc1nc(NCc2ccccc2)nc(N(C)C)n1)C(=O)Nc1ccccc1
InChIInChI=1S/C21H24N6OS/c1-15(18(28)23-17-12-8-5-9-13-17)29-21-25-19(24-20(26-21)27(2)3)22-14-16-10-6-4-7-11-16/h4-13,15H,14H2,1-3H3,(H,23,28)(H,22,24,25,26)
InChIKeyXCLLLKLWRRBCEG-UHFFFAOYSA-N
MW408.53 g/mol
LogP3.67
Rot. Bonds8

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

2-[[4-(benzylamino)-6-(dimethylamino)-1,3,5-triazin-2-yl]sulfanyl]-N-phenylpropanamide (PubChem CID 3572223) has the molecular formula C21H24N6OS and a molecular weight of 408.53 g/mol. Its IUPAC name is 2-[[4-(benzylamino)-6-(dimethylamino)-1,3,5-triazin-2-yl]sulfanyl]-N-phenylpropanamide.

Molecular Properties

Compound Name2-[[4-(benzylamino)-6-(dimethylamino)-1,3,5-triazin-2-yl]sulfanyl]-N-phenylpropanamide
PubChem CID3572223
Molecular FormulaC21H24N6OS
Molecular Weight408.53 g/mol
Exact Mass408.17
IUPAC Name2-[[4-(benzylamino)-6-(dimethylamino)-1,3,5-triazin-2-yl]sulfanyl]-N-phenylpropanamide
SMILESCC(Sc1nc(NCc2ccccc2)nc(N(C)C)n1)C(=O)Nc1ccccc1
InChIInChI=1S/C21H24N6OS/c1-15(18(28)23-17-12-8-5-9-13-17)29-21-25-19(24-20(26-21)27(2)3)22-14-16-10-6-4-7-11-16/h4-13,15H,14H2,1-3H3,(H,23,28)(H,22,24,25,26)
InChIKeyXCLLLKLWRRBCEG-UHFFFAOYSA-N
XLogP3.67
TPSA83.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.53
LogP ≤ 53.67
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-phenylpropanamide?
The IUPAC name of 2-[[4-(benzylamino)-6-(dimethylamino)-1,3,5-triazin-2-yl]sulfanyl]-N-phenylpropanamide (CID 3572223) is 2-[[4-(benzylamino)-6-(dimethylamino)-1,3,5-triazin-2-yl]sulfanyl]-N-phenylpropanamide.
What is the SMILES notation for 2-[[4-(benzylamino)-6-(dimethylamino)-1,3,5-triazin-2-yl]sulfanyl]-N-phenylpropanamide?
The canonical SMILES for 2-[[4-(benzylamino)-6-(dimethylamino)-1,3,5-triazin-2-yl]sulfanyl]-N-phenylpropanamide is CC(Sc1nc(NCc2ccccc2)nc(N(C)C)n1)C(=O)Nc1ccccc1.
What is the InChIKey of 2-[[4-(benzylamino)-6-(dimethylamino)-1,3,5-triazin-2-yl]sulfanyl]-N-phenylpropanamide?
The InChIKey is XCLLLKLWRRBCEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6OS/c1-15(18(28)23-17-12-8-5-9-13-17)29-21-25-19(24-20(26-21)27(2)3)22-14-16-10-6-4-7-11-16/h4-13,15H,14H2,1-3H3,(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-phenylpropanamide?
2-[[4-(benzylamino)-6-(dimethylamino)-1,3,5-triazin-2-yl]sulfanyl]-N-phenylpropanamide has a molecular weight of 408.53 g/mol, XLogP of 3.67, 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-phenylpropanamide is sourced from PubChem (CID 3572223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).