2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]-N-(2,3-dimethylphenyl)acetamide

C13H16N6OS — CID 7415835

IUPAC2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]-N-(2,3-dimethylphenyl)acetamide
SMILESCc1cccc(NC(=O)CSc2nc(N)nc(N)n2)c1C
InChIInChI=1S/C13H16N6OS/c1-7-4-3-5-9(8(7)2)16-10(20)6-21-13-18-11(14)17-12(15)19-13/h3-5H,6H2,1-2H3,(H,16,20)(H4,14,15,17,18,19)
InChIKeyQVVWXOJQBDRMJR-UHFFFAOYSA-N
MW304.38 g/mol
LogP1.38
Rot. Bonds4

About 2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]-N-(2,3-dimethylphenyl)acetamide

2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]-N-(2,3-dimethylphenyl)acetamide (PubChem CID 7415835) has the molecular formula C13H16N6OS and a molecular weight of 304.38 g/mol. Its IUPAC name is 2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]-N-(2,3-dimethylphenyl)acetamide.

Molecular Properties

Compound Name2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]-N-(2,3-dimethylphenyl)acetamide
PubChem CID7415835
Molecular FormulaC13H16N6OS
Molecular Weight304.38 g/mol
Exact Mass304.11
IUPAC Name2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]-N-(2,3-dimethylphenyl)acetamide
SMILESCc1cccc(NC(=O)CSc2nc(N)nc(N)n2)c1C
InChIInChI=1S/C13H16N6OS/c1-7-4-3-5-9(8(7)2)16-10(20)6-21-13-18-11(14)17-12(15)19-13/h3-5H,6H2,1-2H3,(H,16,20)(H4,14,15,17,18,19)
InChIKeyQVVWXOJQBDRMJR-UHFFFAOYSA-N
XLogP1.38
TPSA119.81 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.38
LogP ≤ 51.38
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)sulfanyl]-N-(2,3-dimethylphenyl)acetamide?
The IUPAC name of 2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]-N-(2,3-dimethylphenyl)acetamide (CID 7415835) is 2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]-N-(2,3-dimethylphenyl)acetamide.
What is the SMILES notation for 2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]-N-(2,3-dimethylphenyl)acetamide?
The canonical SMILES for 2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]-N-(2,3-dimethylphenyl)acetamide is Cc1cccc(NC(=O)CSc2nc(N)nc(N)n2)c1C.
What is the InChIKey of 2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]-N-(2,3-dimethylphenyl)acetamide?
The InChIKey is QVVWXOJQBDRMJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N6OS/c1-7-4-3-5-9(8(7)2)16-10(20)6-21-13-18-11(14)17-12(15)19-13/h3-5H,6H2,1-2H3,(H,16,20)(H4,14,15,17,18,19).
What are the key properties of 2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]-N-(2,3-dimethylphenyl)acetamide?
2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]-N-(2,3-dimethylphenyl)acetamide has a molecular weight of 304.38 g/mol, XLogP of 1.38, 4 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)sulfanyl]-N-(2,3-dimethylphenyl)acetamide is sourced from PubChem (CID 7415835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).