ethyl (6S)-3-methyl-4-[(4-methylsulfanylphenoxy)methyl]-2-oxo-6-(3-phenoxyphenyl)-1,6-dihydropyrimidine-5-carboxylate

C28H28N2O5S — CID 93158242

About ethyl (6S)-3-methyl-4-[(4-methylsulfanylphenoxy)methyl]-2-oxo-6-(3-phenoxyphenyl)-1,6-dihydropyrimidine-5-carboxylate

ethyl (6S)-3-methyl-4-[(4-methylsulfanylphenoxy)methyl]-2-oxo-6-(3-phenoxyphenyl)-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 93158242) has the molecular formula C28H28N2O5S and a molecular weight of 504.61 g/mol. Its IUPAC name is ethyl (6S)-3-methyl-4-[(4-methylsulfanylphenoxy)methyl]-2-oxo-6-(3-phenoxyphenyl)-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl (6S)-3-methyl-4-[(4-methylsulfanylphenoxy)methyl]-2-oxo-6-(3-phenoxyphenyl)-1,6-dihydropyrimidine-5-carboxylate
• PubChem CID: 93158242
• Molecular Formula: C28H28N2O5S
• Molecular Weight: 504.61 g/mol
• Exact Mass: 504.17
• IUPAC Name: ethyl (6S)-3-methyl-4-[(4-methylsulfanylphenoxy)methyl]-2-oxo-6-(3-phenoxyphenyl)-1,6-dihydropyrimidine-5-carboxylate
• SMILES: CCOC(=O)C1=C(COc2ccc(SC)cc2)N(C)C(=O)N[C@H]1c1cccc(Oc2ccccc2)c1
• InChI: InChI=1S/C28H28N2O5S/c1-4-33-27(31)25-24(18-34-20-13-15-23(36-3)16-14-20)30(2)28(32)29-26(25)19-9-8-12-22(17-19)35-21-10-6-5-7-11-21/h5-17,26H,4,18H2,1-3H3,(H,29,32)/t26-/m0/s1
• InChIKey: ABLMJZPVVHNFHG-SANMLTNESA-N
• XLogP: 5.79
• TPSA: 77.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.61
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethyl (6S)-3-methyl-4-[(4-methylsulfanylphenoxy)methyl]-2-oxo-6-(3-phenoxyphenyl)-1,6-dihydropyrimidine-5-carboxylate?

The IUPAC name of ethyl (6S)-3-methyl-4-[(4-methylsulfanylphenoxy)methyl]-2-oxo-6-(3-phenoxyphenyl)-1,6-dihydropyrimidine-5-carboxylate (CID 93158242) is ethyl (6S)-3-methyl-4-[(4-methylsulfanylphenoxy)methyl]-2-oxo-6-(3-phenoxyphenyl)-1,6-dihydropyrimidine-5-carboxylate.

What is the SMILES notation for ethyl (6S)-3-methyl-4-[(4-methylsulfanylphenoxy)methyl]-2-oxo-6-(3-phenoxyphenyl)-1,6-dihydropyrimidine-5-carboxylate?

The canonical SMILES for ethyl (6S)-3-methyl-4-[(4-methylsulfanylphenoxy)methyl]-2-oxo-6-(3-phenoxyphenyl)-1,6-dihydropyrimidine-5-carboxylate is CCOC(=O)C1=C(COc2ccc(SC)cc2)N(C)C(=O)N[C@H]1c1cccc(Oc2ccccc2)c1.

What is the InChIKey of ethyl (6S)-3-methyl-4-[(4-methylsulfanylphenoxy)methyl]-2-oxo-6-(3-phenoxyphenyl)-1,6-dihydropyrimidine-5-carboxylate?

The InChIKey is ABLMJZPVVHNFHG-SANMLTNESA-N. The full InChI is InChI=1S/C28H28N2O5S/c1-4-33-27(31)25-24(18-34-20-13-15-23(36-3)16-14-20)30(2)28(32)29-26(25)19-9-8-12-22(17-19)35-21-10-6-5-7-11-21/h5-17,26H,4,18H2,1-3H3,(H,29,32)/t26-/m0/s1.

What are the key properties of ethyl (6S)-3-methyl-4-[(4-methylsulfanylphenoxy)methyl]-2-oxo-6-(3-phenoxyphenyl)-1,6-dihydropyrimidine-5-carboxylate?

ethyl (6S)-3-methyl-4-[(4-methylsulfanylphenoxy)methyl]-2-oxo-6-(3-phenoxyphenyl)-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 504.61 g/mol, XLogP of 5.79, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (6S)-3-methyl-4-[(4-methylsulfanylphenoxy)methyl]-2-oxo-6-(3-phenoxyphenyl)-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 93158242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).