3-[2-[4-[[5-[4-(aminomethoxy)phenyl]-2-butyl-4-cyclopropyl-6-oxopyrimidin-1-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one

C33H33N5O4 — CID 143677240

About 3-[2-[4-[[5-[4-(aminomethoxy)phenyl]-2-butyl-4-cyclopropyl-6-oxopyrimidin-1-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one

3-[2-[4-[[5-[4-(aminomethoxy)phenyl]-2-butyl-4-cyclopropyl-6-oxopyrimidin-1-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one (PubChem CID 143677240) has the molecular formula C33H33N5O4 and a molecular weight of 563.66 g/mol. Its IUPAC name is 3-[2-[4-[[5-[4-(aminomethoxy)phenyl]-2-butyl-4-cyclopropyl-6-oxopyrimidin-1-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one.

Molecular Properties

• Compound Name: 3-[2-[4-[[5-[4-(aminomethoxy)phenyl]-2-butyl-4-cyclopropyl-6-oxopyrimidin-1-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one
• PubChem CID: 143677240
• Molecular Formula: C33H33N5O4
• Molecular Weight: 563.66 g/mol
• Exact Mass: 563.25
• IUPAC Name: 3-[2-[4-[[5-[4-(aminomethoxy)phenyl]-2-butyl-4-cyclopropyl-6-oxopyrimidin-1-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one
• SMILES: CCCCc1nc(C2CC2)c(-c2ccc(OCN)cc2)c(=O)n1Cc1ccc(-c2ccccc2-c2noc(=O)[nH]2)cc1
• InChI: InChI=1S/C33H33N5O4/c1-2-3-8-28-35-30(24-13-14-24)29(23-15-17-25(18-16-23)41-20-34)32(39)38(28)19-21-9-11-22(12-10-21)26-6-4-5-7-27(26)31-36-33(40)42-37-31/h4-7,9-12,15-18,24H,2-3,8,13-14,19-20,34H2,1H3,(H,36,37,40)
• InChIKey: JPEBJPKPMKNVTE-UHFFFAOYSA-N
• XLogP: 5.48
• TPSA: 129.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.66
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-[[5-[4-(aminomethoxy)phenyl]-2-butyl-4-cyclopropyl-6-oxopyrimidin-1-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one?

The IUPAC name of 3-[2-[4-[[5-[4-(aminomethoxy)phenyl]-2-butyl-4-cyclopropyl-6-oxopyrimidin-1-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one (CID 143677240) is 3-[2-[4-[[5-[4-(aminomethoxy)phenyl]-2-butyl-4-cyclopropyl-6-oxopyrimidin-1-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one.

What is the SMILES notation for 3-[2-[4-[[5-[4-(aminomethoxy)phenyl]-2-butyl-4-cyclopropyl-6-oxopyrimidin-1-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one?

The canonical SMILES for 3-[2-[4-[[5-[4-(aminomethoxy)phenyl]-2-butyl-4-cyclopropyl-6-oxopyrimidin-1-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one is CCCCc1nc(C2CC2)c(-c2ccc(OCN)cc2)c(=O)n1Cc1ccc(-c2ccccc2-c2noc(=O)[nH]2)cc1.

What is the InChIKey of 3-[2-[4-[[5-[4-(aminomethoxy)phenyl]-2-butyl-4-cyclopropyl-6-oxopyrimidin-1-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one?

The InChIKey is JPEBJPKPMKNVTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33N5O4/c1-2-3-8-28-35-30(24-13-14-24)29(23-15-17-25(18-16-23)41-20-34)32(39)38(28)19-21-9-11-22(12-10-21)26-6-4-5-7-27(26)31-36-33(40)42-37-31/h4-7,9-12,15-18,24H,2-3,8,13-14,19-20,34H2,1H3,(H,36,37,40).

What are the key properties of 3-[2-[4-[[5-[4-(aminomethoxy)phenyl]-2-butyl-4-cyclopropyl-6-oxopyrimidin-1-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one?

3-[2-[4-[[5-[4-(aminomethoxy)phenyl]-2-butyl-4-cyclopropyl-6-oxopyrimidin-1-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one has a molecular weight of 563.66 g/mol, XLogP of 5.48, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[4-[[5-[4-(aminomethoxy)phenyl]-2-butyl-4-cyclopropyl-6-oxopyrimidin-1-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 143677240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).