2-butyl-5-[3-(3,3-dimethylpiperidin-1-yl)-3-oxopropyl]-6-methyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-4-one

C33H41N7O2 — CID 70198243

About 2-butyl-5-[3-(3,3-dimethylpiperidin-1-yl)-3-oxopropyl]-6-methyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-4-one

2-butyl-5-[3-(3,3-dimethylpiperidin-1-yl)-3-oxopropyl]-6-methyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-4-one (PubChem CID 70198243) has the molecular formula C33H41N7O2 and a molecular weight of 567.74 g/mol. Its IUPAC name is 2-butyl-5-[3-(3,3-dimethylpiperidin-1-yl)-3-oxopropyl]-6-methyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-4-one.

Molecular Properties

• Compound Name: 2-butyl-5-[3-(3,3-dimethylpiperidin-1-yl)-3-oxopropyl]-6-methyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-4-one
• PubChem CID: 70198243
• Molecular Formula: C33H41N7O2
• Molecular Weight: 567.74 g/mol
• Exact Mass: 567.33
• IUPAC Name: 2-butyl-5-[3-(3,3-dimethylpiperidin-1-yl)-3-oxopropyl]-6-methyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-4-one
• SMILES: CCCCc1nc(C)c(CCC(=O)N2CCCC(C)(C)C2)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
• InChI: InChI=1S/C33H41N7O2/c1-5-6-12-29-34-23(2)26(17-18-30(41)39-20-9-19-33(3,4)22-39)32(42)40(29)21-24-13-15-25(16-14-24)27-10-7-8-11-28(27)31-35-37-38-36-31/h7-8,10-11,13-16H,5-6,9,12,17-22H2,1-4H3,(H,35,36,37,38)
• InChIKey: LYLBGZHIIDCDRM-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 109.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.74
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-butyl-5-[3-(3,3-dimethylpiperidin-1-yl)-3-oxopropyl]-6-methyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-4-one (CID 70198243) is 2-butyl-5-[3-(3,3-dimethylpiperidin-1-yl)-3-oxopropyl]-6-methyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-4-one.

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

The canonical SMILES for 2-butyl-5-[3-(3,3-dimethylpiperidin-1-yl)-3-oxopropyl]-6-methyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-4-one is CCCCc1nc(C)c(CCC(=O)N2CCCC(C)(C)C2)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.

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

The InChIKey is LYLBGZHIIDCDRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41N7O2/c1-5-6-12-29-34-23(2)26(17-18-30(41)39-20-9-19-33(3,4)22-39)32(42)40(29)21-24-13-15-25(16-14-24)27-10-7-8-11-28(27)31-35-37-38-36-31/h7-8,10-11,13-16H,5-6,9,12,17-22H2,1-4H3,(H,35,36,37,38).

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

2-butyl-5-[3-(3,3-dimethylpiperidin-1-yl)-3-oxopropyl]-6-methyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-4-one has a molecular weight of 567.74 g/mol, XLogP of 5.37, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-butyl-5-[3-(3,3-dimethylpiperidin-1-yl)-3-oxopropyl]-6-methyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-4-one is sourced from PubChem (CID 70198243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).