2-butyl-6-methyl-5-(3-oxo-3-pyrrolidin-1-ylpropyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-4-one

C30H35N7O2 — CID 54479908

About 2-butyl-6-methyl-5-(3-oxo-3-pyrrolidin-1-ylpropyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-4-one

2-butyl-6-methyl-5-(3-oxo-3-pyrrolidin-1-ylpropyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-4-one (PubChem CID 54479908) has the molecular formula C30H35N7O2 and a molecular weight of 525.66 g/mol. Its IUPAC name is 2-butyl-6-methyl-5-(3-oxo-3-pyrrolidin-1-ylpropyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-4-one.

Molecular Properties

• Compound Name: 2-butyl-6-methyl-5-(3-oxo-3-pyrrolidin-1-ylpropyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-4-one
• PubChem CID: 54479908
• Molecular Formula: C30H35N7O2
• Molecular Weight: 525.66 g/mol
• Exact Mass: 525.29
• IUPAC Name: 2-butyl-6-methyl-5-(3-oxo-3-pyrrolidin-1-ylpropyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-4-one
• SMILES: CCCCc1nc(C)c(CCC(=O)N2CCCC2)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
• InChI: InChI=1S/C30H35N7O2/c1-3-4-11-27-31-21(2)24(16-17-28(38)36-18-7-8-19-36)30(39)37(27)20-22-12-14-23(15-13-22)25-9-5-6-10-26(25)29-32-34-35-33-29/h5-6,9-10,12-15H,3-4,7-8,11,16-20H2,1-2H3,(H,32,33,34,35)
• InChIKey: XOGWIMHFCUNINQ-UHFFFAOYSA-N
• XLogP: 4.34
• TPSA: 109.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.66
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-butyl-6-methyl-5-(3-oxo-3-pyrrolidin-1-ylpropyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-4-one?

The IUPAC name of 2-butyl-6-methyl-5-(3-oxo-3-pyrrolidin-1-ylpropyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-4-one (CID 54479908) is 2-butyl-6-methyl-5-(3-oxo-3-pyrrolidin-1-ylpropyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-4-one.

What is the SMILES notation for 2-butyl-6-methyl-5-(3-oxo-3-pyrrolidin-1-ylpropyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-4-one?

The canonical SMILES for 2-butyl-6-methyl-5-(3-oxo-3-pyrrolidin-1-ylpropyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-4-one is CCCCc1nc(C)c(CCC(=O)N2CCCC2)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.

What is the InChIKey of 2-butyl-6-methyl-5-(3-oxo-3-pyrrolidin-1-ylpropyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-4-one?

The InChIKey is XOGWIMHFCUNINQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N7O2/c1-3-4-11-27-31-21(2)24(16-17-28(38)36-18-7-8-19-36)30(39)37(27)20-22-12-14-23(15-13-22)25-9-5-6-10-26(25)29-32-34-35-33-29/h5-6,9-10,12-15H,3-4,7-8,11,16-20H2,1-2H3,(H,32,33,34,35).

What are the key properties of 2-butyl-6-methyl-5-(3-oxo-3-pyrrolidin-1-ylpropyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-4-one?

2-butyl-6-methyl-5-(3-oxo-3-pyrrolidin-1-ylpropyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-4-one has a molecular weight of 525.66 g/mol, XLogP of 4.34, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-butyl-6-methyl-5-(3-oxo-3-pyrrolidin-1-ylpropyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-4-one is sourced from PubChem (CID 54479908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).