3-[2-[4-[[4-ethyl-5-[4-(1-hydroxy-2-methylpropan-2-yl)oxyphenyl]-6-oxo-2-propylpyrimidin-1-yl]methyl]phenyl]phenyl]-1,2,4-oxadiazol-5-olate

C34H35N4O5- — CID 59469368

About 3-[2-[4-[[4-ethyl-5-[4-(1-hydroxy-2-methylpropan-2-yl)oxyphenyl]-6-oxo-2-propylpyrimidin-1-yl]methyl]phenyl]phenyl]-1,2,4-oxadiazol-5-olate

3-[2-[4-[[4-ethyl-5-[4-(1-hydroxy-2-methylpropan-2-yl)oxyphenyl]-6-oxo-2-propylpyrimidin-1-yl]methyl]phenyl]phenyl]-1,2,4-oxadiazol-5-olate (PubChem CID 59469368) has the molecular formula C34H35N4O5- and a molecular weight of 579.68 g/mol. Its IUPAC name is 3-[2-[4-[[4-ethyl-5-[4-(1-hydroxy-2-methylpropan-2-yl)oxyphenyl]-6-oxo-2-propylpyrimidin-1-yl]methyl]phenyl]phenyl]-1,2,4-oxadiazol-5-olate.

Molecular Properties

• Compound Name: 3-[2-[4-[[4-ethyl-5-[4-(1-hydroxy-2-methylpropan-2-yl)oxyphenyl]-6-oxo-2-propylpyrimidin-1-yl]methyl]phenyl]phenyl]-1,2,4-oxadiazol-5-olate
• PubChem CID: 59469368
• Molecular Formula: C34H35N4O5-
• Molecular Weight: 579.68 g/mol
• Exact Mass: 579.26
• IUPAC Name: 3-[2-[4-[[4-ethyl-5-[4-(1-hydroxy-2-methylpropan-2-yl)oxyphenyl]-6-oxo-2-propylpyrimidin-1-yl]methyl]phenyl]phenyl]-1,2,4-oxadiazol-5-olate
• SMILES: CCCc1nc(CC)c(-c2ccc(OC(C)(C)CO)cc2)c(=O)n1Cc1ccc(-c2ccccc2-c2noc([O-])n2)cc1
• InChI: InChI=1S/C34H36N4O5/c1-5-9-29-35-28(6-2)30(24-16-18-25(19-17-24)42-34(3,4)21-39)32(40)38(29)20-22-12-14-23(15-13-22)26-10-7-8-11-27(26)31-36-33(41)43-37-31/h7-8,10-19,39H,5-6,9,20-21H2,1-4H3,(H,36,37,41)/p-1
• InChIKey: SAZCRNYKGOLNRN-UHFFFAOYSA-M
• XLogP: 5.41
• TPSA: 126.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.68
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-[[4-ethyl-5-[4-(1-hydroxy-2-methylpropan-2-yl)oxyphenyl]-6-oxo-2-propylpyrimidin-1-yl]methyl]phenyl]phenyl]-1,2,4-oxadiazol-5-olate?

The IUPAC name of 3-[2-[4-[[4-ethyl-5-[4-(1-hydroxy-2-methylpropan-2-yl)oxyphenyl]-6-oxo-2-propylpyrimidin-1-yl]methyl]phenyl]phenyl]-1,2,4-oxadiazol-5-olate (CID 59469368) is 3-[2-[4-[[4-ethyl-5-[4-(1-hydroxy-2-methylpropan-2-yl)oxyphenyl]-6-oxo-2-propylpyrimidin-1-yl]methyl]phenyl]phenyl]-1,2,4-oxadiazol-5-olate.

What is the SMILES notation for 3-[2-[4-[[4-ethyl-5-[4-(1-hydroxy-2-methylpropan-2-yl)oxyphenyl]-6-oxo-2-propylpyrimidin-1-yl]methyl]phenyl]phenyl]-1,2,4-oxadiazol-5-olate?

The canonical SMILES for 3-[2-[4-[[4-ethyl-5-[4-(1-hydroxy-2-methylpropan-2-yl)oxyphenyl]-6-oxo-2-propylpyrimidin-1-yl]methyl]phenyl]phenyl]-1,2,4-oxadiazol-5-olate is CCCc1nc(CC)c(-c2ccc(OC(C)(C)CO)cc2)c(=O)n1Cc1ccc(-c2ccccc2-c2noc([O-])n2)cc1.

What is the InChIKey of 3-[2-[4-[[4-ethyl-5-[4-(1-hydroxy-2-methylpropan-2-yl)oxyphenyl]-6-oxo-2-propylpyrimidin-1-yl]methyl]phenyl]phenyl]-1,2,4-oxadiazol-5-olate?

The InChIKey is SAZCRNYKGOLNRN-UHFFFAOYSA-M. The full InChI is InChI=1S/C34H36N4O5/c1-5-9-29-35-28(6-2)30(24-16-18-25(19-17-24)42-34(3,4)21-39)32(40)38(29)20-22-12-14-23(15-13-22)26-10-7-8-11-27(26)31-36-33(41)43-37-31/h7-8,10-19,39H,5-6,9,20-21H2,1-4H3,(H,36,37,41)/p-1.

What are the key properties of 3-[2-[4-[[4-ethyl-5-[4-(1-hydroxy-2-methylpropan-2-yl)oxyphenyl]-6-oxo-2-propylpyrimidin-1-yl]methyl]phenyl]phenyl]-1,2,4-oxadiazol-5-olate?

3-[2-[4-[[4-ethyl-5-[4-(1-hydroxy-2-methylpropan-2-yl)oxyphenyl]-6-oxo-2-propylpyrimidin-1-yl]methyl]phenyl]phenyl]-1,2,4-oxadiazol-5-olate has a molecular weight of 579.68 g/mol, XLogP of 5.41, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[4-[[4-ethyl-5-[4-(1-hydroxy-2-methylpropan-2-yl)oxyphenyl]-6-oxo-2-propylpyrimidin-1-yl]methyl]phenyl]phenyl]-1,2,4-oxadiazol-5-olate is sourced from PubChem (CID 59469368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).