methyl (4R)-4-(2,5-dimethylphenyl)-6-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C24H26N4O4S — CID 27151157

About methyl (4R)-4-(2,5-dimethylphenyl)-6-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

methyl (4R)-4-(2,5-dimethylphenyl)-6-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 27151157) has the molecular formula C24H26N4O4S and a molecular weight of 466.56 g/mol. Its IUPAC name is methyl (4R)-4-(2,5-dimethylphenyl)-6-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: methyl (4R)-4-(2,5-dimethylphenyl)-6-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
• PubChem CID: 27151157
• Molecular Formula: C24H26N4O4S
• Molecular Weight: 466.56 g/mol
• Exact Mass: 466.17
• IUPAC Name: methyl (4R)-4-(2,5-dimethylphenyl)-6-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
• SMILES: CCOc1ccc2nc(SCC3=C(C(=O)OC)[C@@H](c4cc(C)ccc4C)NC(=O)N3)[nH]c2c1
• InChI: InChI=1S/C24H26N4O4S/c1-5-32-15-8-9-17-18(11-15)27-24(26-17)33-12-19-20(22(29)31-4)21(28-23(30)25-19)16-10-13(2)6-7-14(16)3/h6-11,21H,5,12H2,1-4H3,(H,26,27)(H2,25,28,30)/t21-/m1/s1
• InChIKey: MUFVDOPQTRGBGH-OAQYLSRUSA-N
• XLogP: 4.15
• TPSA: 105.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	466.56
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl (4R)-4-(2,5-dimethylphenyl)-6-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The IUPAC name of methyl (4R)-4-(2,5-dimethylphenyl)-6-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 27151157) is methyl (4R)-4-(2,5-dimethylphenyl)-6-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

What is the SMILES notation for methyl (4R)-4-(2,5-dimethylphenyl)-6-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The canonical SMILES for methyl (4R)-4-(2,5-dimethylphenyl)-6-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOc1ccc2nc(SCC3=C(C(=O)OC)[C@@H](c4cc(C)ccc4C)NC(=O)N3)[nH]c2c1.

What is the InChIKey of methyl (4R)-4-(2,5-dimethylphenyl)-6-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The InChIKey is MUFVDOPQTRGBGH-OAQYLSRUSA-N. The full InChI is InChI=1S/C24H26N4O4S/c1-5-32-15-8-9-17-18(11-15)27-24(26-17)33-12-19-20(22(29)31-4)21(28-23(30)25-19)16-10-13(2)6-7-14(16)3/h6-11,21H,5,12H2,1-4H3,(H,26,27)(H2,25,28,30)/t21-/m1/s1.

What are the key properties of methyl (4R)-4-(2,5-dimethylphenyl)-6-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?

methyl (4R)-4-(2,5-dimethylphenyl)-6-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 466.56 g/mol, XLogP of 4.15, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (4R)-4-(2,5-dimethylphenyl)-6-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 27151157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).