N-(1,3-benzodioxol-5-yl)-2-(4,6-diaminopyrimidin-2-yl)sulfanylacetamide

C₁₃H₁₃N₅O₃S — CID 2627302

About N-(1,3-benzodioxol-5-yl)-2-(4,6-diaminopyrimidin-2-yl)sulfanylacetamide

N-(1,3-benzodioxol-5-yl)-2-(4,6-diaminopyrimidin-2-yl)sulfanylacetamide (PubChem CID 2627302) has the molecular formula C₁₃H₁₃N₅O₃S and a molecular weight of 319.35 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-(4,6-diaminopyrimidin-2-yl)sulfanylacetamide.

Molecular Properties

• Compound Name: N-(1,3-benzodioxol-5-yl)-2-(4,6-diaminopyrimidin-2-yl)sulfanylacetamide
• PubChem CID: 2627302
• Molecular Formula: C₁₃H₁₃N₅O₃S
• Molecular Weight: 319.35 g/mol
• Exact Mass: 319.07
• IUPAC Name: N-(1,3-benzodioxol-5-yl)-2-(4,6-diaminopyrimidin-2-yl)sulfanylacetamide
• SMILES: Nc1cc(N)nc(SCC(=O)Nc2ccc3c(c2)OCO3)n1
• InChI: InChI=1S/C13H13N5O3S/c14-10-4-11(15)18-13(17-10)22-5-12(19)16-7-1-2-8-9(3-7)21-6-20-8/h1-4H,5-6H2,(H,16,19)(H4,14,15,17,18)
• InChIKey: VAGLNXFZYZCORF-UHFFFAOYSA-N
• XLogP: 1.10
• TPSA: 125.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	319.35
LogP ≤ 5	1.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-(4,6-diaminopyrimidin-2-yl)sulfanylacetamide?

The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-(4,6-diaminopyrimidin-2-yl)sulfanylacetamide (CID 2627302) is N-(1,3-benzodioxol-5-yl)-2-(4,6-diaminopyrimidin-2-yl)sulfanylacetamide.

What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-(4,6-diaminopyrimidin-2-yl)sulfanylacetamide?

The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-(4,6-diaminopyrimidin-2-yl)sulfanylacetamide is Nc1cc(N)nc(SCC(=O)Nc2ccc3c(c2)OCO3)n1.

What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-(4,6-diaminopyrimidin-2-yl)sulfanylacetamide?

The InChIKey is VAGLNXFZYZCORF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5O3S/c14-10-4-11(15)18-13(17-10)22-5-12(19)16-7-1-2-8-9(3-7)21-6-20-8/h1-4H,5-6H2,(H,16,19)(H4,14,15,17,18).

What are the key properties of N-(1,3-benzodioxol-5-yl)-2-(4,6-diaminopyrimidin-2-yl)sulfanylacetamide?

N-(1,3-benzodioxol-5-yl)-2-(4,6-diaminopyrimidin-2-yl)sulfanylacetamide has a molecular weight of 319.35 g/mol, XLogP of 1.10, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,3-benzodioxol-5-yl)-2-(4,6-diaminopyrimidin-2-yl)sulfanylacetamide is sourced from PubChem (CID 2627302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 2627302 — identifiers, structure, computed properties (public domain)

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