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

C25H27N3O6S — CID 19591150

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

ethyl 4-[[4-[4-(2-ethoxy-2-oxoethoxy)phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carbonyl]amino]benzoate (PubChem CID 19591150) has the molecular formula C25H27N3O6S and a molecular weight of 497.57 g/mol. Its IUPAC name is ethyl 4-[[4-[4-(2-ethoxy-2-oxoethoxy)phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carbonyl]amino]benzoate.

Molecular Properties

• Compound Name: ethyl 4-[[4-[4-(2-ethoxy-2-oxoethoxy)phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carbonyl]amino]benzoate
• PubChem CID: 19591150
• Molecular Formula: C25H27N3O6S
• Molecular Weight: 497.57 g/mol
• Exact Mass: 497.16
• IUPAC Name: ethyl 4-[[4-[4-(2-ethoxy-2-oxoethoxy)phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carbonyl]amino]benzoate
• SMILES: CCOC(=O)COc1ccc(C2NC(=S)NC(C)=C2C(=O)Nc2ccc(C(=O)OCC)cc2)cc1
• InChI: InChI=1S/C25H27N3O6S/c1-4-32-20(29)14-34-19-12-8-16(9-13-19)22-21(15(3)26-25(35)28-22)23(30)27-18-10-6-17(7-11-18)24(31)33-5-2/h6-13,22H,4-5,14H2,1-3H3,(H,27,30)(H2,26,28,35)
• InChIKey: ACMQSXCHUONJIP-UHFFFAOYSA-N
• XLogP: 3.24
• TPSA: 114.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	497.57
LogP ≤ 5	3.24
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 ethyl 4-[[4-[4-(2-ethoxy-2-oxoethoxy)phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carbonyl]amino]benzoate?

The IUPAC name of ethyl 4-[[4-[4-(2-ethoxy-2-oxoethoxy)phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carbonyl]amino]benzoate (CID 19591150) is ethyl 4-[[4-[4-(2-ethoxy-2-oxoethoxy)phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carbonyl]amino]benzoate.

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

The canonical SMILES for ethyl 4-[[4-[4-(2-ethoxy-2-oxoethoxy)phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carbonyl]amino]benzoate is CCOC(=O)COc1ccc(C2NC(=S)NC(C)=C2C(=O)Nc2ccc(C(=O)OCC)cc2)cc1.

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

The InChIKey is ACMQSXCHUONJIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O6S/c1-4-32-20(29)14-34-19-12-8-16(9-13-19)22-21(15(3)26-25(35)28-22)23(30)27-18-10-6-17(7-11-18)24(31)33-5-2/h6-13,22H,4-5,14H2,1-3H3,(H,27,30)(H2,26,28,35).

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

ethyl 4-[[4-[4-(2-ethoxy-2-oxoethoxy)phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carbonyl]amino]benzoate has a molecular weight of 497.57 g/mol, XLogP of 3.24, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[[4-[4-(2-ethoxy-2-oxoethoxy)phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carbonyl]amino]benzoate is sourced from PubChem (CID 19591150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).