ethyl 6-(4-methoxyphenyl)-2-oxo-4-(4-propan-2-ylsulfanylphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate

C23H26N2O4S — CID 110843242

About ethyl 6-(4-methoxyphenyl)-2-oxo-4-(4-propan-2-ylsulfanylphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl 6-(4-methoxyphenyl)-2-oxo-4-(4-propan-2-ylsulfanylphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 110843242) has the molecular formula C23H26N2O4S and a molecular weight of 426.54 g/mol. Its IUPAC name is ethyl 6-(4-methoxyphenyl)-2-oxo-4-(4-propan-2-ylsulfanylphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 6-(4-methoxyphenyl)-2-oxo-4-(4-propan-2-ylsulfanylphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
• PubChem CID: 110843242
• Molecular Formula: C23H26N2O4S
• Molecular Weight: 426.54 g/mol
• Exact Mass: 426.16
• IUPAC Name: ethyl 6-(4-methoxyphenyl)-2-oxo-4-(4-propan-2-ylsulfanylphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
• SMILES: CCOC(=O)C1=C(c2ccc(OC)cc2)NC(=O)NC1c1ccc(SC(C)C)cc1
• InChI: InChI=1S/C23H26N2O4S/c1-5-29-22(26)19-20(15-6-10-17(28-4)11-7-15)24-23(27)25-21(19)16-8-12-18(13-9-16)30-14(2)3/h6-14,21H,5H2,1-4H3,(H2,24,25,27)
• InChIKey: IHUYMOUKBZJHTJ-UHFFFAOYSA-N
• XLogP: 4.52
• TPSA: 76.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	426.54
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of ethyl 6-(4-methoxyphenyl)-2-oxo-4-(4-propan-2-ylsulfanylphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The IUPAC name of ethyl 6-(4-methoxyphenyl)-2-oxo-4-(4-propan-2-ylsulfanylphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 110843242) is ethyl 6-(4-methoxyphenyl)-2-oxo-4-(4-propan-2-ylsulfanylphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate.

What is the SMILES notation for ethyl 6-(4-methoxyphenyl)-2-oxo-4-(4-propan-2-ylsulfanylphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The canonical SMILES for ethyl 6-(4-methoxyphenyl)-2-oxo-4-(4-propan-2-ylsulfanylphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(c2ccc(OC)cc2)NC(=O)NC1c1ccc(SC(C)C)cc1.

What is the InChIKey of ethyl 6-(4-methoxyphenyl)-2-oxo-4-(4-propan-2-ylsulfanylphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The InChIKey is IHUYMOUKBZJHTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O4S/c1-5-29-22(26)19-20(15-6-10-17(28-4)11-7-15)24-23(27)25-21(19)16-8-12-18(13-9-16)30-14(2)3/h6-14,21H,5H2,1-4H3,(H2,24,25,27).

What are the key properties of ethyl 6-(4-methoxyphenyl)-2-oxo-4-(4-propan-2-ylsulfanylphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate?

ethyl 6-(4-methoxyphenyl)-2-oxo-4-(4-propan-2-ylsulfanylphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 426.54 g/mol, XLogP of 4.52, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 6-(4-methoxyphenyl)-2-oxo-4-(4-propan-2-ylsulfanylphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 110843242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).