5-[5-benzyl-4-(methoxymethyl)-1-methyl-6-oxopyrimidin-2-yl]sulfanyl-N-[2-(2,4-dichlorophenyl)ethyl]pentanamide

C27H31Cl2N3O3S — CID 42658893

About 5-[5-benzyl-4-(methoxymethyl)-1-methyl-6-oxopyrimidin-2-yl]sulfanyl-N-[2-(2,4-dichlorophenyl)ethyl]pentanamide

5-[5-benzyl-4-(methoxymethyl)-1-methyl-6-oxopyrimidin-2-yl]sulfanyl-N-[2-(2,4-dichlorophenyl)ethyl]pentanamide (PubChem CID 42658893) has the molecular formula C27H31Cl2N3O3S and a molecular weight of 548.54 g/mol. Its IUPAC name is 5-[5-benzyl-4-(methoxymethyl)-1-methyl-6-oxopyrimidin-2-yl]sulfanyl-N-[2-(2,4-dichlorophenyl)ethyl]pentanamide.

Molecular Properties

• Compound Name: 5-[5-benzyl-4-(methoxymethyl)-1-methyl-6-oxopyrimidin-2-yl]sulfanyl-N-[2-(2,4-dichlorophenyl)ethyl]pentanamide
• PubChem CID: 42658893
• Molecular Formula: C27H31Cl2N3O3S
• Molecular Weight: 548.54 g/mol
• Exact Mass: 547.15
• IUPAC Name: 5-[5-benzyl-4-(methoxymethyl)-1-methyl-6-oxopyrimidin-2-yl]sulfanyl-N-[2-(2,4-dichlorophenyl)ethyl]pentanamide
• SMILES: COCc1nc(SCCCCC(=O)NCCc2ccc(Cl)cc2Cl)n(C)c(=O)c1Cc1ccccc1
• InChI: InChI=1S/C27H31Cl2N3O3S/c1-32-26(34)22(16-19-8-4-3-5-9-19)24(18-35-2)31-27(32)36-15-7-6-10-25(33)30-14-13-20-11-12-21(28)17-23(20)29/h3-5,8-9,11-12,17H,6-7,10,13-16,18H2,1-2H3,(H,30,33)
• InChIKey: OTESQKVBSLPVAK-UHFFFAOYSA-N
• XLogP: 5.45
• TPSA: 73.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.54
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	1
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 5-[5-benzyl-4-(methoxymethyl)-1-methyl-6-oxopyrimidin-2-yl]sulfanyl-N-[2-(2,4-dichlorophenyl)ethyl]pentanamide?

The IUPAC name of 5-[5-benzyl-4-(methoxymethyl)-1-methyl-6-oxopyrimidin-2-yl]sulfanyl-N-[2-(2,4-dichlorophenyl)ethyl]pentanamide (CID 42658893) is 5-[5-benzyl-4-(methoxymethyl)-1-methyl-6-oxopyrimidin-2-yl]sulfanyl-N-[2-(2,4-dichlorophenyl)ethyl]pentanamide.

What is the SMILES notation for 5-[5-benzyl-4-(methoxymethyl)-1-methyl-6-oxopyrimidin-2-yl]sulfanyl-N-[2-(2,4-dichlorophenyl)ethyl]pentanamide?

The canonical SMILES for 5-[5-benzyl-4-(methoxymethyl)-1-methyl-6-oxopyrimidin-2-yl]sulfanyl-N-[2-(2,4-dichlorophenyl)ethyl]pentanamide is COCc1nc(SCCCCC(=O)NCCc2ccc(Cl)cc2Cl)n(C)c(=O)c1Cc1ccccc1.

What is the InChIKey of 5-[5-benzyl-4-(methoxymethyl)-1-methyl-6-oxopyrimidin-2-yl]sulfanyl-N-[2-(2,4-dichlorophenyl)ethyl]pentanamide?

The InChIKey is OTESQKVBSLPVAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31Cl2N3O3S/c1-32-26(34)22(16-19-8-4-3-5-9-19)24(18-35-2)31-27(32)36-15-7-6-10-25(33)30-14-13-20-11-12-21(28)17-23(20)29/h3-5,8-9,11-12,17H,6-7,10,13-16,18H2,1-2H3,(H,30,33).

What are the key properties of 5-[5-benzyl-4-(methoxymethyl)-1-methyl-6-oxopyrimidin-2-yl]sulfanyl-N-[2-(2,4-dichlorophenyl)ethyl]pentanamide?

5-[5-benzyl-4-(methoxymethyl)-1-methyl-6-oxopyrimidin-2-yl]sulfanyl-N-[2-(2,4-dichlorophenyl)ethyl]pentanamide has a molecular weight of 548.54 g/mol, XLogP of 5.45, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-benzyl-4-(methoxymethyl)-1-methyl-6-oxopyrimidin-2-yl]sulfanyl-N-[2-(2,4-dichlorophenyl)ethyl]pentanamide is sourced from PubChem (CID 42658893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).