3-[2-[4-[[2-butyl-4-cyclopropyl-5-[4-(1-hydroxy-2-methylpropan-2-yl)oxyphenyl]-6-oxopyrimidin-1-yl]methyl]phenyl]phenyl]-1,2,4-oxadiazol-5-olate

C36H37N4O5- — CID 59469392

About 3-[2-[4-[[2-butyl-4-cyclopropyl-5-[4-(1-hydroxy-2-methylpropan-2-yl)oxyphenyl]-6-oxopyrimidin-1-yl]methyl]phenyl]phenyl]-1,2,4-oxadiazol-5-olate

3-[2-[4-[[2-butyl-4-cyclopropyl-5-[4-(1-hydroxy-2-methylpropan-2-yl)oxyphenyl]-6-oxopyrimidin-1-yl]methyl]phenyl]phenyl]-1,2,4-oxadiazol-5-olate (PubChem CID 59469392) has the molecular formula C36H37N4O5- and a molecular weight of 605.72 g/mol. Its IUPAC name is 3-[2-[4-[[2-butyl-4-cyclopropyl-5-[4-(1-hydroxy-2-methylpropan-2-yl)oxyphenyl]-6-oxopyrimidin-1-yl]methyl]phenyl]phenyl]-1,2,4-oxadiazol-5-olate.

Molecular Properties

• Compound Name: 3-[2-[4-[[2-butyl-4-cyclopropyl-5-[4-(1-hydroxy-2-methylpropan-2-yl)oxyphenyl]-6-oxopyrimidin-1-yl]methyl]phenyl]phenyl]-1,2,4-oxadiazol-5-olate
• PubChem CID: 59469392
• Molecular Formula: C36H37N4O5-
• Molecular Weight: 605.72 g/mol
• Exact Mass: 605.28
• IUPAC Name: 3-[2-[4-[[2-butyl-4-cyclopropyl-5-[4-(1-hydroxy-2-methylpropan-2-yl)oxyphenyl]-6-oxopyrimidin-1-yl]methyl]phenyl]phenyl]-1,2,4-oxadiazol-5-olate
• SMILES: CCCCc1nc(C2CC2)c(-c2ccc(OC(C)(C)CO)cc2)c(=O)n1Cc1ccc(-c2ccccc2-c2noc([O-])n2)cc1
• InChI: InChI=1S/C36H38N4O5/c1-4-5-10-30-37-32(26-15-16-26)31(25-17-19-27(20-18-25)44-36(2,3)22-41)34(42)40(30)21-23-11-13-24(14-12-23)28-8-6-7-9-29(28)33-38-35(43)45-39-33/h6-9,11-14,17-20,26,41H,4-5,10,15-16,21-22H2,1-3H3,(H,38,39,43)/p-1
• InChIKey: YOOXUQQGHSGSIY-UHFFFAOYSA-M
• XLogP: 6.12
• TPSA: 126.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.72
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 3-[2-[4-[[2-butyl-4-cyclopropyl-5-[4-(1-hydroxy-2-methylpropan-2-yl)oxyphenyl]-6-oxopyrimidin-1-yl]methyl]phenyl]phenyl]-1,2,4-oxadiazol-5-olate (CID 59469392) is 3-[2-[4-[[2-butyl-4-cyclopropyl-5-[4-(1-hydroxy-2-methylpropan-2-yl)oxyphenyl]-6-oxopyrimidin-1-yl]methyl]phenyl]phenyl]-1,2,4-oxadiazol-5-olate.

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

The canonical SMILES for 3-[2-[4-[[2-butyl-4-cyclopropyl-5-[4-(1-hydroxy-2-methylpropan-2-yl)oxyphenyl]-6-oxopyrimidin-1-yl]methyl]phenyl]phenyl]-1,2,4-oxadiazol-5-olate is CCCCc1nc(C2CC2)c(-c2ccc(OC(C)(C)CO)cc2)c(=O)n1Cc1ccc(-c2ccccc2-c2noc([O-])n2)cc1.

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

The InChIKey is YOOXUQQGHSGSIY-UHFFFAOYSA-M. The full InChI is InChI=1S/C36H38N4O5/c1-4-5-10-30-37-32(26-15-16-26)31(25-17-19-27(20-18-25)44-36(2,3)22-41)34(42)40(30)21-23-11-13-24(14-12-23)28-8-6-7-9-29(28)33-38-35(43)45-39-33/h6-9,11-14,17-20,26,41H,4-5,10,15-16,21-22H2,1-3H3,(H,38,39,43)/p-1.

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

3-[2-[4-[[2-butyl-4-cyclopropyl-5-[4-(1-hydroxy-2-methylpropan-2-yl)oxyphenyl]-6-oxopyrimidin-1-yl]methyl]phenyl]phenyl]-1,2,4-oxadiazol-5-olate has a molecular weight of 605.72 g/mol, XLogP of 6.12, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[4-[[2-butyl-4-cyclopropyl-5-[4-(1-hydroxy-2-methylpropan-2-yl)oxyphenyl]-6-oxopyrimidin-1-yl]methyl]phenyl]phenyl]-1,2,4-oxadiazol-5-olate is sourced from PubChem (CID 59469392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).