2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]acetamide

C12H17N7OS2 — CID 2161999

IUPAC2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]acetamide
SMILESCC(C)Cc1nnc(NC(=O)CSc2nc(N)cc(N)n2)s1
InChIInChI=1S/C12H17N7OS2/c1-6(2)3-10-18-19-12(22-10)17-9(20)5-21-11-15-7(13)4-8(14)16-11/h4,6H,3,5H2,1-2H3,(H,17,19,20)(H4,13,14,15,16)
InChIKeyXPFVVYBMRLBIAP-UHFFFAOYSA-N
MW339.45 g/mol
LogP1.42
Rot. Bonds6

About 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]acetamide

2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]acetamide (PubChem CID 2161999) has the molecular formula C12H17N7OS2 and a molecular weight of 339.45 g/mol. Its IUPAC name is 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]acetamide.

Molecular Properties

Compound Name2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]acetamide
PubChem CID2161999
Molecular FormulaC12H17N7OS2
Molecular Weight339.45 g/mol
Exact Mass339.09
IUPAC Name2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]acetamide
SMILESCC(C)Cc1nnc(NC(=O)CSc2nc(N)cc(N)n2)s1
InChIInChI=1S/C12H17N7OS2/c1-6(2)3-10-18-19-12(22-10)17-9(20)5-21-11-15-7(13)4-8(14)16-11/h4,6H,3,5H2,1-2H3,(H,17,19,20)(H4,13,14,15,16)
InChIKeyXPFVVYBMRLBIAP-UHFFFAOYSA-N
XLogP1.42
TPSA132.70 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.45
LogP ≤ 51.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]acetamide 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-diaminopyrimidin-2-yl)sulfanyl-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]acetamide?
The IUPAC name of 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]acetamide (CID 2161999) is 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]acetamide.
What is the SMILES notation for 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]acetamide?
The canonical SMILES for 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]acetamide is CC(C)Cc1nnc(NC(=O)CSc2nc(N)cc(N)n2)s1.
What is the InChIKey of 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]acetamide?
The InChIKey is XPFVVYBMRLBIAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N7OS2/c1-6(2)3-10-18-19-12(22-10)17-9(20)5-21-11-15-7(13)4-8(14)16-11/h4,6H,3,5H2,1-2H3,(H,17,19,20)(H4,13,14,15,16).
What are the key properties of 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]acetamide?
2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]acetamide has a molecular weight of 339.45 g/mol, XLogP of 1.42, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]acetamide is sourced from PubChem (CID 2161999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).