ethyl (4S)-4-ethyl-6-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C19H22N4O4S — CID 7826579

About ethyl (4S)-4-ethyl-6-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl (4S)-4-ethyl-6-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 7826579) has the molecular formula C19H22N4O4S and a molecular weight of 402.48 g/mol. Its IUPAC name is ethyl (4S)-4-ethyl-6-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl (4S)-4-ethyl-6-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
• PubChem CID: 7826579
• Molecular Formula: C19H22N4O4S
• Molecular Weight: 402.48 g/mol
• Exact Mass: 402.14
• IUPAC Name: ethyl (4S)-4-ethyl-6-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
• SMILES: CCOC(=O)C1=C(CSc2nnc(-c3cccc(C)c3)o2)NC(=O)N[C@H]1CC
• InChI: InChI=1S/C19H22N4O4S/c1-4-13-15(17(24)26-5-2)14(21-18(25)20-13)10-28-19-23-22-16(27-19)12-8-6-7-11(3)9-12/h6-9,13H,4-5,10H2,1-3H3,(H2,20,21,25)/t13-/m0/s1
• InChIKey: CLHUAJJXJFDNND-ZDUSSCGKSA-N
• XLogP: 3.05
• TPSA: 106.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	402.48
LogP ≤ 5	3.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl (4S)-4-ethyl-6-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The IUPAC name of ethyl (4S)-4-ethyl-6-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 7826579) is ethyl (4S)-4-ethyl-6-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

What is the SMILES notation for ethyl (4S)-4-ethyl-6-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The canonical SMILES for ethyl (4S)-4-ethyl-6-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(CSc2nnc(-c3cccc(C)c3)o2)NC(=O)N[C@H]1CC.

What is the InChIKey of ethyl (4S)-4-ethyl-6-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The InChIKey is CLHUAJJXJFDNND-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H22N4O4S/c1-4-13-15(17(24)26-5-2)14(21-18(25)20-13)10-28-19-23-22-16(27-19)12-8-6-7-11(3)9-12/h6-9,13H,4-5,10H2,1-3H3,(H2,20,21,25)/t13-/m0/s1.

What are the key properties of ethyl (4S)-4-ethyl-6-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?

ethyl (4S)-4-ethyl-6-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 402.48 g/mol, XLogP of 3.05, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (4S)-4-ethyl-6-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 7826579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).