methyl 2-[[4-[5-bromo-2-(2-ethoxy-2-oxoethoxy)phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carbonyl]amino]benzoate

C24H24BrN3O6S — CID 2958241

About methyl 2-[[4-[5-bromo-2-(2-ethoxy-2-oxoethoxy)phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carbonyl]amino]benzoate

methyl 2-[[4-[5-bromo-2-(2-ethoxy-2-oxoethoxy)phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carbonyl]amino]benzoate (PubChem CID 2958241) has the molecular formula C24H24BrN3O6S and a molecular weight of 562.44 g/mol. Its IUPAC name is methyl 2-[[4-[5-bromo-2-(2-ethoxy-2-oxoethoxy)phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carbonyl]amino]benzoate.

Molecular Properties

• Compound Name: methyl 2-[[4-[5-bromo-2-(2-ethoxy-2-oxoethoxy)phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carbonyl]amino]benzoate
• PubChem CID: 2958241
• Molecular Formula: C24H24BrN3O6S
• Molecular Weight: 562.44 g/mol
• Exact Mass: 561.06
• IUPAC Name: methyl 2-[[4-[5-bromo-2-(2-ethoxy-2-oxoethoxy)phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carbonyl]amino]benzoate
• SMILES: CCOC(=O)COc1ccc(Br)cc1C1NC(=S)NC(C)=C1C(=O)Nc1ccccc1C(=O)OC
• InChI: InChI=1S/C24H24BrN3O6S/c1-4-33-19(29)12-34-18-10-9-14(25)11-16(18)21-20(13(2)26-24(35)28-21)22(30)27-17-8-6-5-7-15(17)23(31)32-3/h5-11,21H,4,12H2,1-3H3,(H,27,30)(H2,26,28,35)
• InChIKey: XGPSOPMRCDOVRE-UHFFFAOYSA-N
• XLogP: 3.61
• TPSA: 114.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.44
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-[5-bromo-2-(2-ethoxy-2-oxoethoxy)phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carbonyl]amino]benzoate?

The IUPAC name of methyl 2-[[4-[5-bromo-2-(2-ethoxy-2-oxoethoxy)phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carbonyl]amino]benzoate (CID 2958241) is methyl 2-[[4-[5-bromo-2-(2-ethoxy-2-oxoethoxy)phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carbonyl]amino]benzoate.

What is the SMILES notation for methyl 2-[[4-[5-bromo-2-(2-ethoxy-2-oxoethoxy)phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carbonyl]amino]benzoate?

The canonical SMILES for methyl 2-[[4-[5-bromo-2-(2-ethoxy-2-oxoethoxy)phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carbonyl]amino]benzoate is CCOC(=O)COc1ccc(Br)cc1C1NC(=S)NC(C)=C1C(=O)Nc1ccccc1C(=O)OC.

What is the InChIKey of methyl 2-[[4-[5-bromo-2-(2-ethoxy-2-oxoethoxy)phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carbonyl]amino]benzoate?

The InChIKey is XGPSOPMRCDOVRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24BrN3O6S/c1-4-33-19(29)12-34-18-10-9-14(25)11-16(18)21-20(13(2)26-24(35)28-21)22(30)27-17-8-6-5-7-15(17)23(31)32-3/h5-11,21H,4,12H2,1-3H3,(H,27,30)(H2,26,28,35).

What are the key properties of methyl 2-[[4-[5-bromo-2-(2-ethoxy-2-oxoethoxy)phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carbonyl]amino]benzoate?

methyl 2-[[4-[5-bromo-2-(2-ethoxy-2-oxoethoxy)phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carbonyl]amino]benzoate has a molecular weight of 562.44 g/mol, XLogP of 3.61, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[4-[5-bromo-2-(2-ethoxy-2-oxoethoxy)phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carbonyl]amino]benzoate is sourced from PubChem (CID 2958241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).