N-[(3-methoxyphenyl)methyl]-2-[2-[2-(N-methylanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetamide

C23H24N4O4S — CID 136617298

About N-[(3-methoxyphenyl)methyl]-2-[2-[2-(N-methylanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetamide

N-[(3-methoxyphenyl)methyl]-2-[2-[2-(N-methylanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetamide (PubChem CID 136617298) has the molecular formula C23H24N4O4S and a molecular weight of 452.54 g/mol. Its IUPAC name is N-[(3-methoxyphenyl)methyl]-2-[2-[2-(N-methylanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetamide.

Molecular Properties

• Compound Name: N-[(3-methoxyphenyl)methyl]-2-[2-[2-(N-methylanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetamide
• PubChem CID: 136617298
• Molecular Formula: C23H24N4O4S
• Molecular Weight: 452.54 g/mol
• Exact Mass: 452.15
• IUPAC Name: N-[(3-methoxyphenyl)methyl]-2-[2-[2-(N-methylanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetamide
• SMILES: COc1cccc(CNC(=O)Cc2cc(=O)[nH]c(SCC(=O)N(C)c3ccccc3)n2)c1
• InChI: InChI=1S/C23H24N4O4S/c1-27(18-8-4-3-5-9-18)22(30)15-32-23-25-17(13-21(29)26-23)12-20(28)24-14-16-7-6-10-19(11-16)31-2/h3-11,13H,12,14-15H2,1-2H3,(H,24,28)(H,25,26,29)
• InChIKey: KQYIIPJITOCVQH-UHFFFAOYSA-N
• XLogP: 2.39
• TPSA: 104.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	452.54
LogP ≤ 5	2.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(3-methoxyphenyl)methyl]-2-[2-[2-(N-methylanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetamide?

The IUPAC name of N-[(3-methoxyphenyl)methyl]-2-[2-[2-(N-methylanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetamide (CID 136617298) is N-[(3-methoxyphenyl)methyl]-2-[2-[2-(N-methylanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetamide.

What is the SMILES notation for N-[(3-methoxyphenyl)methyl]-2-[2-[2-(N-methylanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetamide?

The canonical SMILES for N-[(3-methoxyphenyl)methyl]-2-[2-[2-(N-methylanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetamide is COc1cccc(CNC(=O)Cc2cc(=O)[nH]c(SCC(=O)N(C)c3ccccc3)n2)c1.

What is the InChIKey of N-[(3-methoxyphenyl)methyl]-2-[2-[2-(N-methylanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetamide?

The InChIKey is KQYIIPJITOCVQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O4S/c1-27(18-8-4-3-5-9-18)22(30)15-32-23-25-17(13-21(29)26-23)12-20(28)24-14-16-7-6-10-19(11-16)31-2/h3-11,13H,12,14-15H2,1-2H3,(H,24,28)(H,25,26,29).

What are the key properties of N-[(3-methoxyphenyl)methyl]-2-[2-[2-(N-methylanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetamide?

N-[(3-methoxyphenyl)methyl]-2-[2-[2-(N-methylanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetamide has a molecular weight of 452.54 g/mol, XLogP of 2.39, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3-methoxyphenyl)methyl]-2-[2-[2-(N-methylanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetamide is sourced from PubChem (CID 136617298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).