2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]ethanone

C12H20N6OS — CID 7416015

IUPAC2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]ethanone
SMILESC[C@@H]1CCC[C@@H](C)N1C(=O)CSc1nc(N)nc(N)n1
InChIInChI=1S/C12H20N6OS/c1-7-4-3-5-8(2)18(7)9(19)6-20-12-16-10(13)15-11(14)17-12/h7-8H,3-6H2,1-2H3,(H4,13,14,15,16,17)/t7-,8-/m1/s1
InChIKeyAQVHROJXCHOLAP-HTQZYQBOSA-N
MW296.40 g/mol
LogP0.92
Rot. Bonds3

About 2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]ethanone

2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]ethanone (PubChem CID 7416015) has the molecular formula C12H20N6OS and a molecular weight of 296.40 g/mol. Its IUPAC name is 2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]ethanone
PubChem CID7416015
Molecular FormulaC12H20N6OS
Molecular Weight296.40 g/mol
Exact Mass296.14
IUPAC Name2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]ethanone
SMILESC[C@@H]1CCC[C@@H](C)N1C(=O)CSc1nc(N)nc(N)n1
InChIInChI=1S/C12H20N6OS/c1-7-4-3-5-8(2)18(7)9(19)6-20-12-16-10(13)15-11(14)17-12/h7-8H,3-6H2,1-2H3,(H4,13,14,15,16,17)/t7-,8-/m1/s1
InChIKeyAQVHROJXCHOLAP-HTQZYQBOSA-N
XLogP0.92
TPSA111.02 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.40
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]ethanone?
The IUPAC name of 2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]ethanone (CID 7416015) is 2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]ethanone.
What is the SMILES notation for 2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]ethanone?
The canonical SMILES for 2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]ethanone is C[C@@H]1CCC[C@@H](C)N1C(=O)CSc1nc(N)nc(N)n1.
What is the InChIKey of 2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]ethanone?
The InChIKey is AQVHROJXCHOLAP-HTQZYQBOSA-N. The full InChI is InChI=1S/C12H20N6OS/c1-7-4-3-5-8(2)18(7)9(19)6-20-12-16-10(13)15-11(14)17-12/h7-8H,3-6H2,1-2H3,(H4,13,14,15,16,17)/t7-,8-/m1/s1.
What are the key properties of 2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]ethanone?
2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]ethanone has a molecular weight of 296.40 g/mol, XLogP of 0.92, 3 rotatable bonds, 2 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]-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]ethanone is sourced from PubChem (CID 7416015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).