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

C15H15N3O3S — CID 2238231

IUPACN-(1,3-benzodioxol-5-yl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide
SMILESCc1cc(C)nc(SCC(=O)Nc2ccc3c(c2)OCO3)n1
InChIInChI=1S/C15H15N3O3S/c1-9-5-10(2)17-15(16-9)22-7-14(19)18-11-3-4-12-13(6-11)21-8-20-12/h3-6H,7-8H2,1-2H3,(H,18,19)
InChIKeyVZRBWFMNBJLIEM-UHFFFAOYSA-N
MW317.37 g/mol
LogP2.55
Rot. Bonds4

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

N-(1,3-benzodioxol-5-yl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide (PubChem CID 2238231) has the molecular formula C15H15N3O3S and a molecular weight of 317.37 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide
PubChem CID2238231
Molecular FormulaC15H15N3O3S
Molecular Weight317.37 g/mol
Exact Mass317.08
IUPAC NameN-(1,3-benzodioxol-5-yl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide
SMILESCc1cc(C)nc(SCC(=O)Nc2ccc3c(c2)OCO3)n1
InChIInChI=1S/C15H15N3O3S/c1-9-5-10(2)17-15(16-9)22-7-14(19)18-11-3-4-12-13(6-11)21-8-20-12/h3-6H,7-8H2,1-2H3,(H,18,19)
InChIKeyVZRBWFMNBJLIEM-UHFFFAOYSA-N
XLogP2.55
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.37
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-Benzo[1,3]dioxol-5-yl-2-(4,6-diamino-pyrimidin-2-ylsulfanyl)-acetamide
CID 2627302
1-(4,6-Dimethyl-pyrimidin-2-yl)-piperidine-4-carboxylic acid benzo[1,3]dioxol-5-ylamide
CID 645742
2-[1-(3,4-Dimethoxy-phenyl)-1H-tetrazol-5-ylsulfanyl]-N-(6-methyl-pyridin-2-yl)-acetamide
CID 653701
3-(3,4-Dimethoxy-phenyl)-2-(4,6-dimethyl-pyrimidin-2-ylamino)-3,5-dihydro-imidazol-4-one
CID 742639
2-((4,6-Dimethylpyrimidin-2-yl)thio)-N-(4-ethoxyphenyl)acetamide
CID 769987
N-(1,3-benzodioxol-5-yl)-2-[[4-(4-methoxyphenyl)-6-(trifluoromethyl)-2-pyrimidinyl]thio]acetamide
CID 1146111
N-(3,4-dimethoxyphenyl)-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
CID 1152329
N-(4-methoxyphenyl)-2-{[4-methyl-6-(trifluoromethyl)-2-pyrimidinyl]thio}acetamide
CID 2236145
N-(1,3-benzodioxol-5-yl)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide
CID 3145620
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetamide
CID 3395682
1-(1,3-Benzodioxol-5-yl)-3-(6-methyl-2-pyridinyl)urea
CID 6465706
1-(1,3-Benzodioxol-5-yl)-3-(4,6-dimethylpyridin-2-yl)urea
CID 6466515

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide (CID 2238231) is N-(1,3-benzodioxol-5-yl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide is Cc1cc(C)nc(SCC(=O)Nc2ccc3c(c2)OCO3)n1.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide?
The InChIKey is VZRBWFMNBJLIEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O3S/c1-9-5-10(2)17-15(16-9)22-7-14(19)18-11-3-4-12-13(6-11)21-8-20-12/h3-6H,7-8H2,1-2H3,(H,18,19).
What are the key properties of N-(1,3-benzodioxol-5-yl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide?
N-(1,3-benzodioxol-5-yl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide has a molecular weight of 317.37 g/mol, XLogP of 2.55, 4 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-yl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide is sourced from PubChem (CID 2238231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).