N-[3-(2-methoxyphenyl)-2,6-dioxopyrimidin-4-yl]-2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]acetamide

C21H17N5O5S — CID 135531901

About N-[3-(2-methoxyphenyl)-2,6-dioxopyrimidin-4-yl]-2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]acetamide

N-[3-(2-methoxyphenyl)-2,6-dioxopyrimidin-4-yl]-2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]acetamide (PubChem CID 135531901) has the molecular formula C21H17N5O5S and a molecular weight of 451.46 g/mol. Its IUPAC name is N-[3-(2-methoxyphenyl)-2,6-dioxopyrimidin-4-yl]-2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[3-(2-methoxyphenyl)-2,6-dioxopyrimidin-4-yl]-2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]acetamide
• PubChem CID: 135531901
• Molecular Formula: C21H17N5O5S
• Molecular Weight: 451.46 g/mol
• Exact Mass: 451.10
• IUPAC Name: N-[3-(2-methoxyphenyl)-2,6-dioxopyrimidin-4-yl]-2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]acetamide
• SMILES: COc1ccccc1-n1c(NC(=O)CSc2nc3ccccc3c(=O)[nH]2)cc(=O)[nH]c1=O
• InChI: InChI=1S/C21H17N5O5S/c1-31-15-9-5-4-8-14(15)26-16(10-17(27)24-21(26)30)23-18(28)11-32-20-22-13-7-3-2-6-12(13)19(29)25-20/h2-10H,11H2,1H3,(H,23,28)(H,22,25,29)(H,24,27,30)
• InChIKey: HWZVPUIBFUEEQA-UHFFFAOYSA-N
• XLogP: 1.50
• TPSA: 138.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	451.46
LogP ≤ 5	1.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-methoxyphenyl)-2,6-dioxopyrimidin-4-yl]-2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]acetamide?

The IUPAC name of N-[3-(2-methoxyphenyl)-2,6-dioxopyrimidin-4-yl]-2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]acetamide (CID 135531901) is N-[3-(2-methoxyphenyl)-2,6-dioxopyrimidin-4-yl]-2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]acetamide.

What is the SMILES notation for N-[3-(2-methoxyphenyl)-2,6-dioxopyrimidin-4-yl]-2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]acetamide?

The canonical SMILES for N-[3-(2-methoxyphenyl)-2,6-dioxopyrimidin-4-yl]-2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]acetamide is COc1ccccc1-n1c(NC(=O)CSc2nc3ccccc3c(=O)[nH]2)cc(=O)[nH]c1=O.

What is the InChIKey of N-[3-(2-methoxyphenyl)-2,6-dioxopyrimidin-4-yl]-2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]acetamide?

The InChIKey is HWZVPUIBFUEEQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N5O5S/c1-31-15-9-5-4-8-14(15)26-16(10-17(27)24-21(26)30)23-18(28)11-32-20-22-13-7-3-2-6-12(13)19(29)25-20/h2-10H,11H2,1H3,(H,23,28)(H,22,25,29)(H,24,27,30).

What are the key properties of N-[3-(2-methoxyphenyl)-2,6-dioxopyrimidin-4-yl]-2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]acetamide?

N-[3-(2-methoxyphenyl)-2,6-dioxopyrimidin-4-yl]-2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]acetamide has a molecular weight of 451.46 g/mol, XLogP of 1.50, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(2-methoxyphenyl)-2,6-dioxopyrimidin-4-yl]-2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 135531901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).