2-(5-acetyl-2,6-dimethylpyrimidin-4-yl)sulfanyl-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide

C19H21N3O4S — CID 51931894

About 2-(5-acetyl-2,6-dimethylpyrimidin-4-yl)sulfanyl-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide

2-(5-acetyl-2,6-dimethylpyrimidin-4-yl)sulfanyl-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide (PubChem CID 51931894) has the molecular formula C19H21N3O4S and a molecular weight of 387.46 g/mol. Its IUPAC name is 2-(5-acetyl-2,6-dimethylpyrimidin-4-yl)sulfanyl-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide.

Molecular Properties

• Compound Name: 2-(5-acetyl-2,6-dimethylpyrimidin-4-yl)sulfanyl-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide
• PubChem CID: 51931894
• Molecular Formula: C19H21N3O4S
• Molecular Weight: 387.46 g/mol
• Exact Mass: 387.13
• IUPAC Name: 2-(5-acetyl-2,6-dimethylpyrimidin-4-yl)sulfanyl-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide
• SMILES: CC(=O)c1c(C)nc(C)nc1SCC(=O)NC[C@@H]1COc2ccccc2O1
• InChI: InChI=1S/C19H21N3O4S/c1-11-18(12(2)23)19(22-13(3)21-11)27-10-17(24)20-8-14-9-25-15-6-4-5-7-16(15)26-14/h4-7,14H,8-10H2,1-3H3,(H,20,24)/t14-/m1/s1
• InChIKey: CQZZKSTYNNQWHY-CQSZACIVSA-N
• XLogP: 2.34
• TPSA: 90.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	387.46
LogP ≤ 5	2.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-(5-acetyl-2,6-dimethylpyrimidin-4-yl)sulfanyl-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide?

The IUPAC name of 2-(5-acetyl-2,6-dimethylpyrimidin-4-yl)sulfanyl-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide (CID 51931894) is 2-(5-acetyl-2,6-dimethylpyrimidin-4-yl)sulfanyl-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide.

What is the SMILES notation for 2-(5-acetyl-2,6-dimethylpyrimidin-4-yl)sulfanyl-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide?

The canonical SMILES for 2-(5-acetyl-2,6-dimethylpyrimidin-4-yl)sulfanyl-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide is CC(=O)c1c(C)nc(C)nc1SCC(=O)NC[C@@H]1COc2ccccc2O1.

What is the InChIKey of 2-(5-acetyl-2,6-dimethylpyrimidin-4-yl)sulfanyl-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide?

The InChIKey is CQZZKSTYNNQWHY-CQSZACIVSA-N. The full InChI is InChI=1S/C19H21N3O4S/c1-11-18(12(2)23)19(22-13(3)21-11)27-10-17(24)20-8-14-9-25-15-6-4-5-7-16(15)26-14/h4-7,14H,8-10H2,1-3H3,(H,20,24)/t14-/m1/s1.

What are the key properties of 2-(5-acetyl-2,6-dimethylpyrimidin-4-yl)sulfanyl-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide?

2-(5-acetyl-2,6-dimethylpyrimidin-4-yl)sulfanyl-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide has a molecular weight of 387.46 g/mol, XLogP of 2.34, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(5-acetyl-2,6-dimethylpyrimidin-4-yl)sulfanyl-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide is sourced from PubChem (CID 51931894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).