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

C19H22N4O4S — CID 42976517

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

ethyl 6-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 42976517) has the molecular formula C19H22N4O4S and a molecular weight of 402.48 g/mol. Its IUPAC name is ethyl 6-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 6-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
• PubChem CID: 42976517
• Molecular Formula: C19H22N4O4S
• Molecular Weight: 402.48 g/mol
• Exact Mass: 402.14
• IUPAC Name: ethyl 6-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
• SMILES: CCOC(=O)C1=C(CSc2nnc(Cc3ccccc3)o2)NC(=O)NC1CC
• InChI: InChI=1S/C19H22N4O4S/c1-3-13-16(17(24)26-4-2)14(21-18(25)20-13)11-28-19-23-22-15(27-19)10-12-8-6-5-7-9-12/h5-9,13H,3-4,10-11H2,1-2H3,(H2,20,21,25)
• InChIKey: MOUPOKJLRDLWPM-UHFFFAOYSA-N
• XLogP: 2.66
• TPSA: 106.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	402.48
LogP ≤ 5	2.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of ethyl 6-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 42976517) is ethyl 6-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

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

The canonical SMILES for ethyl 6-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(CSc2nnc(Cc3ccccc3)o2)NC(=O)NC1CC.

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

The InChIKey is MOUPOKJLRDLWPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O4S/c1-3-13-16(17(24)26-4-2)14(21-18(25)20-13)11-28-19-23-22-15(27-19)10-12-8-6-5-7-9-12/h5-9,13H,3-4,10-11H2,1-2H3,(H2,20,21,25).

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

ethyl 6-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 402.48 g/mol, XLogP of 2.66, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 6-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 42976517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).