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

C21H20ClN3O4S — CID 166597010

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

N-(3-chlorophenyl)-2-[[5-(3,4-dimethoxyphenyl)-4-methyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide (PubChem CID 166597010) has the molecular formula C21H20ClN3O4S and a molecular weight of 445.93 g/mol. Its IUPAC name is N-(3-chlorophenyl)-2-[[5-(3,4-dimethoxyphenyl)-4-methyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(3-chlorophenyl)-2-[[5-(3,4-dimethoxyphenyl)-4-methyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide
• PubChem CID: 166597010
• Molecular Formula: C21H20ClN3O4S
• Molecular Weight: 445.93 g/mol
• Exact Mass: 445.09
• IUPAC Name: N-(3-chlorophenyl)-2-[[5-(3,4-dimethoxyphenyl)-4-methyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide
• SMILES: COc1ccc(-c2c(C)nc(SCC(=O)Nc3cccc(Cl)c3)[nH]c2=O)cc1OC
• InChI: InChI=1S/C21H20ClN3O4S/c1-12-19(13-7-8-16(28-2)17(9-13)29-3)20(27)25-21(23-12)30-11-18(26)24-15-6-4-5-14(22)10-15/h4-10H,11H2,1-3H3,(H,24,26)(H,23,25,27)
• InChIKey: KZMICNMHYTYMTB-UHFFFAOYSA-N
• XLogP: 4.15
• TPSA: 93.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	445.93
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-(3-chlorophenyl)-2-[[5-(3,4-dimethoxyphenyl)-4-methyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide (CID 166597010) is N-(3-chlorophenyl)-2-[[5-(3,4-dimethoxyphenyl)-4-methyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide.

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

The canonical SMILES for N-(3-chlorophenyl)-2-[[5-(3,4-dimethoxyphenyl)-4-methyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide is COc1ccc(-c2c(C)nc(SCC(=O)Nc3cccc(Cl)c3)[nH]c2=O)cc1OC.

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

The InChIKey is KZMICNMHYTYMTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN3O4S/c1-12-19(13-7-8-16(28-2)17(9-13)29-3)20(27)25-21(23-12)30-11-18(26)24-15-6-4-5-14(22)10-15/h4-10H,11H2,1-3H3,(H,24,26)(H,23,25,27).

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

N-(3-chlorophenyl)-2-[[5-(3,4-dimethoxyphenyl)-4-methyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide has a molecular weight of 445.93 g/mol, XLogP of 4.15, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-chlorophenyl)-2-[[5-(3,4-dimethoxyphenyl)-4-methyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 166597010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).