2-[(4,6-diamino-1,3,5-triazin-2-yl)methylsulfanyl]-N-(2,4-difluorophenyl)propanamide

C13H14F2N6OS — CID 24512362

IUPAC2-[(4,6-diamino-1,3,5-triazin-2-yl)methylsulfanyl]-N-(2,4-difluorophenyl)propanamide
SMILESCC(SCc1nc(N)nc(N)n1)C(=O)Nc1ccc(F)cc1F
InChIInChI=1S/C13H14F2N6OS/c1-6(23-5-10-19-12(16)21-13(17)20-10)11(22)18-9-3-2-7(14)4-8(9)15/h2-4,6H,5H2,1H3,(H,18,22)(H4,16,17,19,20,21)
InChIKeyJDJNMUREMQIOEJ-UHFFFAOYSA-N
MW340.36 g/mol
LogP1.57
Rot. Bonds5

About 2-[(4,6-diamino-1,3,5-triazin-2-yl)methylsulfanyl]-N-(2,4-difluorophenyl)propanamide

2-[(4,6-diamino-1,3,5-triazin-2-yl)methylsulfanyl]-N-(2,4-difluorophenyl)propanamide (PubChem CID 24512362) has the molecular formula C13H14F2N6OS and a molecular weight of 340.36 g/mol. Its IUPAC name is 2-[(4,6-diamino-1,3,5-triazin-2-yl)methylsulfanyl]-N-(2,4-difluorophenyl)propanamide.

Molecular Properties

Compound Name2-[(4,6-diamino-1,3,5-triazin-2-yl)methylsulfanyl]-N-(2,4-difluorophenyl)propanamide
PubChem CID24512362
Molecular FormulaC13H14F2N6OS
Molecular Weight340.36 g/mol
Exact Mass340.09
IUPAC Name2-[(4,6-diamino-1,3,5-triazin-2-yl)methylsulfanyl]-N-(2,4-difluorophenyl)propanamide
SMILESCC(SCc1nc(N)nc(N)n1)C(=O)Nc1ccc(F)cc1F
InChIInChI=1S/C13H14F2N6OS/c1-6(23-5-10-19-12(16)21-13(17)20-10)11(22)18-9-3-2-7(14)4-8(9)15/h2-4,6H,5H2,1H3,(H,18,22)(H4,16,17,19,20,21)
InChIKeyJDJNMUREMQIOEJ-UHFFFAOYSA-N
XLogP1.57
TPSA119.81 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.36
LogP ≤ 51.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(4,6-diamino-1,3,5-triazin-2-yl)methylsulfanyl]-N-(2,4-difluorophenyl)propanamide?
The IUPAC name of 2-[(4,6-diamino-1,3,5-triazin-2-yl)methylsulfanyl]-N-(2,4-difluorophenyl)propanamide (CID 24512362) is 2-[(4,6-diamino-1,3,5-triazin-2-yl)methylsulfanyl]-N-(2,4-difluorophenyl)propanamide.
What is the SMILES notation for 2-[(4,6-diamino-1,3,5-triazin-2-yl)methylsulfanyl]-N-(2,4-difluorophenyl)propanamide?
The canonical SMILES for 2-[(4,6-diamino-1,3,5-triazin-2-yl)methylsulfanyl]-N-(2,4-difluorophenyl)propanamide is CC(SCc1nc(N)nc(N)n1)C(=O)Nc1ccc(F)cc1F.
What is the InChIKey of 2-[(4,6-diamino-1,3,5-triazin-2-yl)methylsulfanyl]-N-(2,4-difluorophenyl)propanamide?
The InChIKey is JDJNMUREMQIOEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F2N6OS/c1-6(23-5-10-19-12(16)21-13(17)20-10)11(22)18-9-3-2-7(14)4-8(9)15/h2-4,6H,5H2,1H3,(H,18,22)(H4,16,17,19,20,21).
What are the key properties of 2-[(4,6-diamino-1,3,5-triazin-2-yl)methylsulfanyl]-N-(2,4-difluorophenyl)propanamide?
2-[(4,6-diamino-1,3,5-triazin-2-yl)methylsulfanyl]-N-(2,4-difluorophenyl)propanamide has a molecular weight of 340.36 g/mol, XLogP of 1.57, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,6-diamino-1,3,5-triazin-2-yl)methylsulfanyl]-N-(2,4-difluorophenyl)propanamide is sourced from PubChem (CID 24512362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).