methyl 4-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-3-cyclopropyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate

C24H21ClN4O4S — CID 24653055

About methyl 4-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-3-cyclopropyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate

methyl 4-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-3-cyclopropyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 24653055) has the molecular formula C24H21ClN4O4S and a molecular weight of 496.98 g/mol. Its IUPAC name is methyl 4-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-3-cyclopropyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: methyl 4-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-3-cyclopropyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate
• PubChem CID: 24653055
• Molecular Formula: C24H21ClN4O4S
• Molecular Weight: 496.98 g/mol
• Exact Mass: 496.10
• IUPAC Name: methyl 4-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-3-cyclopropyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate
• SMILES: COC(=O)C1=C(CSc2nnc(-c3ccc(Cl)cc3)o2)N(C2CC2)C(=O)NC1c1ccccc1
• InChI: InChI=1S/C24H21ClN4O4S/c1-32-22(30)19-18(13-34-24-28-27-21(33-24)15-7-9-16(25)10-8-15)29(17-11-12-17)23(31)26-20(19)14-5-3-2-4-6-14/h2-10,17,20H,11-13H2,1H3,(H,26,31)
• InChIKey: OYPGXVZSGPWXIM-UHFFFAOYSA-N
• XLogP: 4.84
• TPSA: 97.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.98
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-3-cyclopropyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate?

The IUPAC name of methyl 4-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-3-cyclopropyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate (CID 24653055) is methyl 4-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-3-cyclopropyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate.

What is the SMILES notation for methyl 4-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-3-cyclopropyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate?

The canonical SMILES for methyl 4-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-3-cyclopropyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate is COC(=O)C1=C(CSc2nnc(-c3ccc(Cl)cc3)o2)N(C2CC2)C(=O)NC1c1ccccc1.

What is the InChIKey of methyl 4-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-3-cyclopropyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate?

The InChIKey is OYPGXVZSGPWXIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClN4O4S/c1-32-22(30)19-18(13-34-24-28-27-21(33-24)15-7-9-16(25)10-8-15)29(17-11-12-17)23(31)26-20(19)14-5-3-2-4-6-14/h2-10,17,20H,11-13H2,1H3,(H,26,31).

What are the key properties of methyl 4-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-3-cyclopropyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate?

methyl 4-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-3-cyclopropyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 496.98 g/mol, XLogP of 4.84, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-3-cyclopropyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 24653055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).