2-methoxyethyl 6-[4-[[2-(4-chlorophenoxy)acetyl]amino]phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate

C24H26ClN3O5S — CID 42763312

About 2-methoxyethyl 6-[4-[[2-(4-chlorophenoxy)acetyl]amino]phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate

2-methoxyethyl 6-[4-[[2-(4-chlorophenoxy)acetyl]amino]phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 42763312) has the molecular formula C24H26ClN3O5S and a molecular weight of 504.01 g/mol. Its IUPAC name is 2-methoxyethyl 6-[4-[[2-(4-chlorophenoxy)acetyl]amino]phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: 2-methoxyethyl 6-[4-[[2-(4-chlorophenoxy)acetyl]amino]phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
• PubChem CID: 42763312
• Molecular Formula: C24H26ClN3O5S
• Molecular Weight: 504.01 g/mol
• Exact Mass: 503.13
• IUPAC Name: 2-methoxyethyl 6-[4-[[2-(4-chlorophenoxy)acetyl]amino]phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
• SMILES: COCCOC(=O)C1=C(C)N(C)C(=S)NC1c1ccc(NC(=O)COc2ccc(Cl)cc2)cc1
• InChI: InChI=1S/C24H26ClN3O5S/c1-15-21(23(30)32-13-12-31-3)22(27-24(34)28(15)2)16-4-8-18(9-5-16)26-20(29)14-33-19-10-6-17(25)7-11-19/h4-11,22H,12-14H2,1-3H3,(H,26,29)(H,27,34)
• InChIKey: GHRCHEKSTFFTGA-UHFFFAOYSA-N
• XLogP: 3.68
• TPSA: 89.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.01
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 6-[4-[[2-(4-chlorophenoxy)acetyl]amino]phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?

The IUPAC name of 2-methoxyethyl 6-[4-[[2-(4-chlorophenoxy)acetyl]amino]phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate (CID 42763312) is 2-methoxyethyl 6-[4-[[2-(4-chlorophenoxy)acetyl]amino]phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate.

What is the SMILES notation for 2-methoxyethyl 6-[4-[[2-(4-chlorophenoxy)acetyl]amino]phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?

The canonical SMILES for 2-methoxyethyl 6-[4-[[2-(4-chlorophenoxy)acetyl]amino]phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate is COCCOC(=O)C1=C(C)N(C)C(=S)NC1c1ccc(NC(=O)COc2ccc(Cl)cc2)cc1.

What is the InChIKey of 2-methoxyethyl 6-[4-[[2-(4-chlorophenoxy)acetyl]amino]phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?

The InChIKey is GHRCHEKSTFFTGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClN3O5S/c1-15-21(23(30)32-13-12-31-3)22(27-24(34)28(15)2)16-4-8-18(9-5-16)26-20(29)14-33-19-10-6-17(25)7-11-19/h4-11,22H,12-14H2,1-3H3,(H,26,29)(H,27,34).

What are the key properties of 2-methoxyethyl 6-[4-[[2-(4-chlorophenoxy)acetyl]amino]phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?

2-methoxyethyl 6-[4-[[2-(4-chlorophenoxy)acetyl]amino]phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 504.01 g/mol, XLogP of 3.68, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methoxyethyl 6-[4-[[2-(4-chlorophenoxy)acetyl]amino]phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 42763312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).