N-(1,3-benzodioxol-5-ylmethyl)-2-pyrimidin-2-ylsulfanylacetamide

C14H13N3O3S — CID 2079472

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-pyrimidin-2-ylsulfanylacetamide
SMILESO=C(CSc1ncccn1)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C14H13N3O3S/c18-13(8-21-14-15-4-1-5-16-14)17-7-10-2-3-11-12(6-10)20-9-19-11/h1-6H,7-9H2,(H,17,18)
InChIKeyTZUFLEWGVKQXPQ-UHFFFAOYSA-N
MW303.34 g/mol
LogP1.61
Rot. Bonds5

About N-(1,3-benzodioxol-5-ylmethyl)-2-pyrimidin-2-ylsulfanylacetamide

N-(1,3-benzodioxol-5-ylmethyl)-2-pyrimidin-2-ylsulfanylacetamide (PubChem CID 2079472) has the molecular formula C14H13N3O3S and a molecular weight of 303.34 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-pyrimidin-2-ylsulfanylacetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-pyrimidin-2-ylsulfanylacetamide
PubChem CID2079472
Molecular FormulaC14H13N3O3S
Molecular Weight303.34 g/mol
Exact Mass303.07
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-pyrimidin-2-ylsulfanylacetamide
SMILESO=C(CSc1ncccn1)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C14H13N3O3S/c18-13(8-21-14-15-4-1-5-16-14)17-7-10-2-3-11-12(6-10)20-9-19-11/h1-6H,7-9H2,(H,17,18)
InChIKeyTZUFLEWGVKQXPQ-UHFFFAOYSA-N
XLogP1.61
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.34
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-pyrimidin-2-ylsulfanylacetamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-pyrimidin-2-ylsulfanylacetamide (CID 2079472) is N-(1,3-benzodioxol-5-ylmethyl)-2-pyrimidin-2-ylsulfanylacetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-pyrimidin-2-ylsulfanylacetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-pyrimidin-2-ylsulfanylacetamide is O=C(CSc1ncccn1)NCc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-pyrimidin-2-ylsulfanylacetamide?
The InChIKey is TZUFLEWGVKQXPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O3S/c18-13(8-21-14-15-4-1-5-16-14)17-7-10-2-3-11-12(6-10)20-9-19-11/h1-6H,7-9H2,(H,17,18).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-pyrimidin-2-ylsulfanylacetamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-pyrimidin-2-ylsulfanylacetamide has a molecular weight of 303.34 g/mol, XLogP of 1.61, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2-pyrimidin-2-ylsulfanylacetamide is sourced from PubChem (CID 2079472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).