N-(3-chloro-4-methylphenyl)-2-[[6-(3-methoxypropyl)-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]sulfanyl]acetamide

C20H25ClN4O3S — CID 135546919

About N-(3-chloro-4-methylphenyl)-2-[[6-(3-methoxypropyl)-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]sulfanyl]acetamide

N-(3-chloro-4-methylphenyl)-2-[[6-(3-methoxypropyl)-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]sulfanyl]acetamide (PubChem CID 135546919) has the molecular formula C20H25ClN4O3S and a molecular weight of 436.97 g/mol. Its IUPAC name is N-(3-chloro-4-methylphenyl)-2-[[6-(3-methoxypropyl)-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(3-chloro-4-methylphenyl)-2-[[6-(3-methoxypropyl)-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]sulfanyl]acetamide
• PubChem CID: 135546919
• Molecular Formula: C20H25ClN4O3S
• Molecular Weight: 436.97 g/mol
• Exact Mass: 436.13
• IUPAC Name: N-(3-chloro-4-methylphenyl)-2-[[6-(3-methoxypropyl)-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]sulfanyl]acetamide
• SMILES: COCCCN1CCc2nc(SCC(=O)Nc3ccc(C)c(Cl)c3)[nH]c(=O)c2C1
• InChI: InChI=1S/C20H25ClN4O3S/c1-13-4-5-14(10-16(13)21)22-18(26)12-29-20-23-17-6-8-25(7-3-9-28-2)11-15(17)19(27)24-20/h4-5,10H,3,6-9,11-12H2,1-2H3,(H,22,26)(H,23,24,27)
• InChIKey: BVCNAQCNQFRWRU-UHFFFAOYSA-N
• XLogP: 2.86
• TPSA: 87.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	436.97
LogP ≤ 5	2.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methylphenyl)-2-[[6-(3-methoxypropyl)-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]sulfanyl]acetamide?

The IUPAC name of N-(3-chloro-4-methylphenyl)-2-[[6-(3-methoxypropyl)-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]sulfanyl]acetamide (CID 135546919) is N-(3-chloro-4-methylphenyl)-2-[[6-(3-methoxypropyl)-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]sulfanyl]acetamide.

What is the SMILES notation for N-(3-chloro-4-methylphenyl)-2-[[6-(3-methoxypropyl)-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]sulfanyl]acetamide?

The canonical SMILES for N-(3-chloro-4-methylphenyl)-2-[[6-(3-methoxypropyl)-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]sulfanyl]acetamide is COCCCN1CCc2nc(SCC(=O)Nc3ccc(C)c(Cl)c3)[nH]c(=O)c2C1.

What is the InChIKey of N-(3-chloro-4-methylphenyl)-2-[[6-(3-methoxypropyl)-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]sulfanyl]acetamide?

The InChIKey is BVCNAQCNQFRWRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClN4O3S/c1-13-4-5-14(10-16(13)21)22-18(26)12-29-20-23-17-6-8-25(7-3-9-28-2)11-15(17)19(27)24-20/h4-5,10H,3,6-9,11-12H2,1-2H3,(H,22,26)(H,23,24,27).

What are the key properties of N-(3-chloro-4-methylphenyl)-2-[[6-(3-methoxypropyl)-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]sulfanyl]acetamide?

N-(3-chloro-4-methylphenyl)-2-[[6-(3-methoxypropyl)-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]sulfanyl]acetamide has a molecular weight of 436.97 g/mol, XLogP of 2.86, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-chloro-4-methylphenyl)-2-[[6-(3-methoxypropyl)-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 135546919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).