(1-anilino-1-oxopropan-2-yl) 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate

C17H19N3O3S — CID 24684697

IUPAC(1-anilino-1-oxopropan-2-yl) 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate
SMILESCc1cc(C)nc(SCC(=O)OC(C)C(=O)Nc2ccccc2)n1
InChIInChI=1S/C17H19N3O3S/c1-11-9-12(2)19-17(18-11)24-10-15(21)23-13(3)16(22)20-14-7-5-4-6-8-14/h4-9,13H,10H2,1-3H3,(H,20,22)
InChIKeyGLLKKHDKCBBKLW-UHFFFAOYSA-N
MW345.42 g/mol
LogP2.76
Rot. Bonds6

About (1-anilino-1-oxopropan-2-yl) 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate

(1-anilino-1-oxopropan-2-yl) 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate (PubChem CID 24684697) has the molecular formula C17H19N3O3S and a molecular weight of 345.42 g/mol. Its IUPAC name is (1-anilino-1-oxopropan-2-yl) 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate.

Molecular Properties

Compound Name(1-anilino-1-oxopropan-2-yl) 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate
PubChem CID24684697
Molecular FormulaC17H19N3O3S
Molecular Weight345.42 g/mol
Exact Mass345.11
IUPAC Name(1-anilino-1-oxopropan-2-yl) 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate
SMILESCc1cc(C)nc(SCC(=O)OC(C)C(=O)Nc2ccccc2)n1
InChIInChI=1S/C17H19N3O3S/c1-11-9-12(2)19-17(18-11)24-10-15(21)23-13(3)16(22)20-14-7-5-4-6-8-14/h4-9,13H,10H2,1-3H3,(H,20,22)
InChIKeyGLLKKHDKCBBKLW-UHFFFAOYSA-N
XLogP2.76
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1-anilino-1-oxopropan-2-yl) 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate?
The IUPAC name of (1-anilino-1-oxopropan-2-yl) 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate (CID 24684697) is (1-anilino-1-oxopropan-2-yl) 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate.
What is the SMILES notation for (1-anilino-1-oxopropan-2-yl) 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate?
The canonical SMILES for (1-anilino-1-oxopropan-2-yl) 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate is Cc1cc(C)nc(SCC(=O)OC(C)C(=O)Nc2ccccc2)n1.
What is the InChIKey of (1-anilino-1-oxopropan-2-yl) 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate?
The InChIKey is GLLKKHDKCBBKLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O3S/c1-11-9-12(2)19-17(18-11)24-10-15(21)23-13(3)16(22)20-14-7-5-4-6-8-14/h4-9,13H,10H2,1-3H3,(H,20,22).
What are the key properties of (1-anilino-1-oxopropan-2-yl) 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate?
(1-anilino-1-oxopropan-2-yl) 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate has a molecular weight of 345.42 g/mol, XLogP of 2.76, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-anilino-1-oxopropan-2-yl) 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate is sourced from PubChem (CID 24684697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).