N-(3,4-dimethoxyphenyl)-2-[[5-(2-hydroxyethyl)-4-methyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide

C17H21N3O5S — CID 135888181

About N-(3,4-dimethoxyphenyl)-2-[[5-(2-hydroxyethyl)-4-methyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide

N-(3,4-dimethoxyphenyl)-2-[[5-(2-hydroxyethyl)-4-methyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide (PubChem CID 135888181) has the molecular formula C17H21N3O5S and a molecular weight of 379.44 g/mol. Its IUPAC name is N-(3,4-dimethoxyphenyl)-2-[[5-(2-hydroxyethyl)-4-methyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(3,4-dimethoxyphenyl)-2-[[5-(2-hydroxyethyl)-4-methyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide
• PubChem CID: 135888181
• Molecular Formula: C17H21N3O5S
• Molecular Weight: 379.44 g/mol
• Exact Mass: 379.12
• IUPAC Name: N-(3,4-dimethoxyphenyl)-2-[[5-(2-hydroxyethyl)-4-methyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide
• SMILES: COc1ccc(NC(=O)CSc2nc(C)c(CCO)c(=O)[nH]2)cc1OC
• InChI: InChI=1S/C17H21N3O5S/c1-10-12(6-7-21)16(23)20-17(18-10)26-9-15(22)19-11-4-5-13(24-2)14(8-11)25-3/h4-5,8,21H,6-7,9H2,1-3H3,(H,19,22)(H,18,20,23)
• InChIKey: IPAVAKVYRSEUTM-UHFFFAOYSA-N
• XLogP: 1.36
• TPSA: 113.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	379.44
LogP ≤ 5	1.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethoxyphenyl)-2-[[5-(2-hydroxyethyl)-4-methyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide?

The IUPAC name of N-(3,4-dimethoxyphenyl)-2-[[5-(2-hydroxyethyl)-4-methyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide (CID 135888181) is N-(3,4-dimethoxyphenyl)-2-[[5-(2-hydroxyethyl)-4-methyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide.

What is the SMILES notation for N-(3,4-dimethoxyphenyl)-2-[[5-(2-hydroxyethyl)-4-methyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide?

The canonical SMILES for N-(3,4-dimethoxyphenyl)-2-[[5-(2-hydroxyethyl)-4-methyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide is COc1ccc(NC(=O)CSc2nc(C)c(CCO)c(=O)[nH]2)cc1OC.

What is the InChIKey of N-(3,4-dimethoxyphenyl)-2-[[5-(2-hydroxyethyl)-4-methyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide?

The InChIKey is IPAVAKVYRSEUTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O5S/c1-10-12(6-7-21)16(23)20-17(18-10)26-9-15(22)19-11-4-5-13(24-2)14(8-11)25-3/h4-5,8,21H,6-7,9H2,1-3H3,(H,19,22)(H,18,20,23).

What are the key properties of N-(3,4-dimethoxyphenyl)-2-[[5-(2-hydroxyethyl)-4-methyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide?

N-(3,4-dimethoxyphenyl)-2-[[5-(2-hydroxyethyl)-4-methyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide has a molecular weight of 379.44 g/mol, XLogP of 1.36, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3,4-dimethoxyphenyl)-2-[[5-(2-hydroxyethyl)-4-methyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 135888181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).