2-[2-butyl-6-methyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-4H-pyrimidin-5-yl]-N,N-dimethylethanethioamide

C27H33N7S — CID 155542482

About 2-[2-butyl-6-methyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-4H-pyrimidin-5-yl]-N,N-dimethylethanethioamide

2-[2-butyl-6-methyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-4H-pyrimidin-5-yl]-N,N-dimethylethanethioamide (PubChem CID 155542482) has the molecular formula C27H33N7S and a molecular weight of 487.68 g/mol. Its IUPAC name is 2-[2-butyl-6-methyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-4H-pyrimidin-5-yl]-N,N-dimethylethanethioamide.

Molecular Properties

• Compound Name: 2-[2-butyl-6-methyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-4H-pyrimidin-5-yl]-N,N-dimethylethanethioamide
• PubChem CID: 155542482
• Molecular Formula: C27H33N7S
• Molecular Weight: 487.68 g/mol
• Exact Mass: 487.25
• IUPAC Name: 2-[2-butyl-6-methyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-4H-pyrimidin-5-yl]-N,N-dimethylethanethioamide
• SMILES: CCCCC1=NC(C)=C(CC(=S)N(C)C)CN1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
• InChI: InChI=1S/C27H33N7S/c1-5-6-11-25-28-19(2)22(16-26(35)33(3)4)18-34(25)17-20-12-14-21(15-13-20)23-9-7-8-10-24(23)27-29-31-32-30-27/h7-10,12-15H,5-6,11,16-18H2,1-4H3,(H,29,30,31,32)
• InChIKey: JXBMFKLNAISDAV-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 73.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.68
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[2-butyl-6-methyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-4H-pyrimidin-5-yl]-N,N-dimethylethanethioamide (CID 155542482) is 2-[2-butyl-6-methyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-4H-pyrimidin-5-yl]-N,N-dimethylethanethioamide.

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

The canonical SMILES for 2-[2-butyl-6-methyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-4H-pyrimidin-5-yl]-N,N-dimethylethanethioamide is CCCCC1=NC(C)=C(CC(=S)N(C)C)CN1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.

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

The InChIKey is JXBMFKLNAISDAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N7S/c1-5-6-11-25-28-19(2)22(16-26(35)33(3)4)18-34(25)17-20-12-14-21(15-13-20)23-9-7-8-10-24(23)27-29-31-32-30-27/h7-10,12-15H,5-6,11,16-18H2,1-4H3,(H,29,30,31,32).

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

2-[2-butyl-6-methyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-4H-pyrimidin-5-yl]-N,N-dimethylethanethioamide has a molecular weight of 487.68 g/mol, XLogP of 5.49, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-butyl-6-methyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-4H-pyrimidin-5-yl]-N,N-dimethylethanethioamide is sourced from PubChem (CID 155542482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).