2-(3-methylphenoxy)ethyl 4-(3,4-dichlorophenyl)-2-methylsulfanyl-6-(2-piperidin-1-ylethoxymethyl)-1,4-dihydropyrimidine-5-carboxylate

C29H35Cl2N3O4S — CID 18789274

About 2-(3-methylphenoxy)ethyl 4-(3,4-dichlorophenyl)-2-methylsulfanyl-6-(2-piperidin-1-ylethoxymethyl)-1,4-dihydropyrimidine-5-carboxylate

2-(3-methylphenoxy)ethyl 4-(3,4-dichlorophenyl)-2-methylsulfanyl-6-(2-piperidin-1-ylethoxymethyl)-1,4-dihydropyrimidine-5-carboxylate (PubChem CID 18789274) has the molecular formula C29H35Cl2N3O4S and a molecular weight of 592.59 g/mol. Its IUPAC name is 2-(3-methylphenoxy)ethyl 4-(3,4-dichlorophenyl)-2-methylsulfanyl-6-(2-piperidin-1-ylethoxymethyl)-1,4-dihydropyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: 2-(3-methylphenoxy)ethyl 4-(3,4-dichlorophenyl)-2-methylsulfanyl-6-(2-piperidin-1-ylethoxymethyl)-1,4-dihydropyrimidine-5-carboxylate
• PubChem CID: 18789274
• Molecular Formula: C29H35Cl2N3O4S
• Molecular Weight: 592.59 g/mol
• Exact Mass: 591.17
• IUPAC Name: 2-(3-methylphenoxy)ethyl 4-(3,4-dichlorophenyl)-2-methylsulfanyl-6-(2-piperidin-1-ylethoxymethyl)-1,4-dihydropyrimidine-5-carboxylate
• SMILES: CSC1=NC(c2ccc(Cl)c(Cl)c2)C(C(=O)OCCOc2cccc(C)c2)=C(COCCN2CCCCC2)N1
• InChI: InChI=1S/C29H35Cl2N3O4S/c1-20-7-6-8-22(17-20)37-15-16-38-28(35)26-25(19-36-14-13-34-11-4-3-5-12-34)32-29(39-2)33-27(26)21-9-10-23(30)24(31)18-21/h6-10,17-18,27H,3-5,11-16,19H2,1-2H3,(H,32,33)
• InChIKey: SDRJBFBTLCEWCV-UHFFFAOYSA-N
• XLogP: 6.04
• TPSA: 72.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.59
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylphenoxy)ethyl 4-(3,4-dichlorophenyl)-2-methylsulfanyl-6-(2-piperidin-1-ylethoxymethyl)-1,4-dihydropyrimidine-5-carboxylate?

The IUPAC name of 2-(3-methylphenoxy)ethyl 4-(3,4-dichlorophenyl)-2-methylsulfanyl-6-(2-piperidin-1-ylethoxymethyl)-1,4-dihydropyrimidine-5-carboxylate (CID 18789274) is 2-(3-methylphenoxy)ethyl 4-(3,4-dichlorophenyl)-2-methylsulfanyl-6-(2-piperidin-1-ylethoxymethyl)-1,4-dihydropyrimidine-5-carboxylate.

What is the SMILES notation for 2-(3-methylphenoxy)ethyl 4-(3,4-dichlorophenyl)-2-methylsulfanyl-6-(2-piperidin-1-ylethoxymethyl)-1,4-dihydropyrimidine-5-carboxylate?

The canonical SMILES for 2-(3-methylphenoxy)ethyl 4-(3,4-dichlorophenyl)-2-methylsulfanyl-6-(2-piperidin-1-ylethoxymethyl)-1,4-dihydropyrimidine-5-carboxylate is CSC1=NC(c2ccc(Cl)c(Cl)c2)C(C(=O)OCCOc2cccc(C)c2)=C(COCCN2CCCCC2)N1.

What is the InChIKey of 2-(3-methylphenoxy)ethyl 4-(3,4-dichlorophenyl)-2-methylsulfanyl-6-(2-piperidin-1-ylethoxymethyl)-1,4-dihydropyrimidine-5-carboxylate?

The InChIKey is SDRJBFBTLCEWCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35Cl2N3O4S/c1-20-7-6-8-22(17-20)37-15-16-38-28(35)26-25(19-36-14-13-34-11-4-3-5-12-34)32-29(39-2)33-27(26)21-9-10-23(30)24(31)18-21/h6-10,17-18,27H,3-5,11-16,19H2,1-2H3,(H,32,33).

What are the key properties of 2-(3-methylphenoxy)ethyl 4-(3,4-dichlorophenyl)-2-methylsulfanyl-6-(2-piperidin-1-ylethoxymethyl)-1,4-dihydropyrimidine-5-carboxylate?

2-(3-methylphenoxy)ethyl 4-(3,4-dichlorophenyl)-2-methylsulfanyl-6-(2-piperidin-1-ylethoxymethyl)-1,4-dihydropyrimidine-5-carboxylate has a molecular weight of 592.59 g/mol, XLogP of 6.04, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-methylphenoxy)ethyl 4-(3,4-dichlorophenyl)-2-methylsulfanyl-6-(2-piperidin-1-ylethoxymethyl)-1,4-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 18789274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).