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

C13H13N5O3S — CID 2627302

IUPACN-(1,3-benzodioxol-5-yl)-2-(4,6-diaminopyrimidin-2-yl)sulfanylacetamide
SMILESNc1cc(N)nc(SCC(=O)Nc2ccc3c(c2)OCO3)n1
InChIInChI=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)
InChIKeyVAGLNXFZYZCORF-UHFFFAOYSA-N
MW319.35 g/mol
LogP1.10
Rot. Bonds4

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 NameN-(1,3-benzodioxol-5-yl)-2-(4,6-diaminopyrimidin-2-yl)sulfanylacetamide
PubChem CID2627302
Molecular FormulaC13H13N5O3S
Molecular Weight319.35 g/mol
Exact Mass319.07
IUPAC NameN-(1,3-benzodioxol-5-yl)-2-(4,6-diaminopyrimidin-2-yl)sulfanylacetamide
SMILESNc1cc(N)nc(SCC(=O)Nc2ccc3c(c2)OCO3)n1
InChIInChI=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)
InChIKeyVAGLNXFZYZCORF-UHFFFAOYSA-N
XLogP1.10
TPSA125.38 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.35
LogP ≤ 51.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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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).