1,3,3-trimethyl-6-[6-(4-methylphenyl)sulfanyl-5-nitropyrimidin-4-yl]-6-azabicyclo[3.2.1]octane

C21H26N4O2S — CID 23492824

About 1,3,3-trimethyl-6-[6-(4-methylphenyl)sulfanyl-5-nitropyrimidin-4-yl]-6-azabicyclo[3.2.1]octane

1,3,3-trimethyl-6-[6-(4-methylphenyl)sulfanyl-5-nitropyrimidin-4-yl]-6-azabicyclo[3.2.1]octane (PubChem CID 23492824) has the molecular formula C21H26N4O2S and a molecular weight of 398.53 g/mol. Its IUPAC name is 1,3,3-trimethyl-6-[6-(4-methylphenyl)sulfanyl-5-nitropyrimidin-4-yl]-6-azabicyclo[3.2.1]octane.

Molecular Properties

• Compound Name: 1,3,3-trimethyl-6-[6-(4-methylphenyl)sulfanyl-5-nitropyrimidin-4-yl]-6-azabicyclo[3.2.1]octane
• PubChem CID: 23492824
• Molecular Formula: C21H26N4O2S
• Molecular Weight: 398.53 g/mol
• Exact Mass: 398.18
• IUPAC Name: 1,3,3-trimethyl-6-[6-(4-methylphenyl)sulfanyl-5-nitropyrimidin-4-yl]-6-azabicyclo[3.2.1]octane
• SMILES: Cc1ccc(Sc2ncnc(N3CC4(C)CC3CC(C)(C)C4)c2[N+](=O)[O-])cc1
• InChI: InChI=1S/C21H26N4O2S/c1-14-5-7-16(8-6-14)28-19-17(25(26)27)18(22-13-23-19)24-12-21(4)10-15(24)9-20(2,3)11-21/h5-8,13,15H,9-12H2,1-4H3
• InChIKey: LPRULCZRAWCXEK-UHFFFAOYSA-N
• XLogP: 5.25
• TPSA: 72.16 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	398.53
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1,3,3-trimethyl-6-[6-(4-methylphenyl)sulfanyl-5-nitropyrimidin-4-yl]-6-azabicyclo[3.2.1]octane?

The IUPAC name of 1,3,3-trimethyl-6-[6-(4-methylphenyl)sulfanyl-5-nitropyrimidin-4-yl]-6-azabicyclo[3.2.1]octane (CID 23492824) is 1,3,3-trimethyl-6-[6-(4-methylphenyl)sulfanyl-5-nitropyrimidin-4-yl]-6-azabicyclo[3.2.1]octane.

What is the SMILES notation for 1,3,3-trimethyl-6-[6-(4-methylphenyl)sulfanyl-5-nitropyrimidin-4-yl]-6-azabicyclo[3.2.1]octane?

The canonical SMILES for 1,3,3-trimethyl-6-[6-(4-methylphenyl)sulfanyl-5-nitropyrimidin-4-yl]-6-azabicyclo[3.2.1]octane is Cc1ccc(Sc2ncnc(N3CC4(C)CC3CC(C)(C)C4)c2[N+](=O)[O-])cc1.

What is the InChIKey of 1,3,3-trimethyl-6-[6-(4-methylphenyl)sulfanyl-5-nitropyrimidin-4-yl]-6-azabicyclo[3.2.1]octane?

The InChIKey is LPRULCZRAWCXEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O2S/c1-14-5-7-16(8-6-14)28-19-17(25(26)27)18(22-13-23-19)24-12-21(4)10-15(24)9-20(2,3)11-21/h5-8,13,15H,9-12H2,1-4H3.

What are the key properties of 1,3,3-trimethyl-6-[6-(4-methylphenyl)sulfanyl-5-nitropyrimidin-4-yl]-6-azabicyclo[3.2.1]octane?

1,3,3-trimethyl-6-[6-(4-methylphenyl)sulfanyl-5-nitropyrimidin-4-yl]-6-azabicyclo[3.2.1]octane has a molecular weight of 398.53 g/mol, XLogP of 5.25, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3,3-trimethyl-6-[6-(4-methylphenyl)sulfanyl-5-nitropyrimidin-4-yl]-6-azabicyclo[3.2.1]octane is sourced from PubChem (CID 23492824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).