N-(2,3-dimethylphenyl)-5-nitro-6-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)pyrimidin-4-amine

C22H29N5O2 — CID 23492766

About N-(2,3-dimethylphenyl)-5-nitro-6-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)pyrimidin-4-amine

N-(2,3-dimethylphenyl)-5-nitro-6-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)pyrimidin-4-amine (PubChem CID 23492766) has the molecular formula C22H29N5O2 and a molecular weight of 395.51 g/mol. Its IUPAC name is N-(2,3-dimethylphenyl)-5-nitro-6-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)pyrimidin-4-amine.

Molecular Properties

• Compound Name: N-(2,3-dimethylphenyl)-5-nitro-6-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)pyrimidin-4-amine
• PubChem CID: 23492766
• Molecular Formula: C22H29N5O2
• Molecular Weight: 395.51 g/mol
• Exact Mass: 395.23
• IUPAC Name: N-(2,3-dimethylphenyl)-5-nitro-6-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)pyrimidin-4-amine
• SMILES: Cc1cccc(Nc2ncnc(N3CC4(C)CC3CC(C)(C)C4)c2[N+](=O)[O-])c1C
• InChI: InChI=1S/C22H29N5O2/c1-14-7-6-8-17(15(14)2)25-19-18(27(28)29)20(24-13-23-19)26-12-22(5)10-16(26)9-21(3,4)11-22/h6-8,13,16H,9-12H2,1-5H3,(H,23,24,25)
• InChIKey: YNYULXFHHMVYJQ-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 84.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	395.51
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	1
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 N-(2,3-dimethylphenyl)-5-nitro-6-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)pyrimidin-4-amine?

The IUPAC name of N-(2,3-dimethylphenyl)-5-nitro-6-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)pyrimidin-4-amine (CID 23492766) is N-(2,3-dimethylphenyl)-5-nitro-6-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)pyrimidin-4-amine.

What is the SMILES notation for N-(2,3-dimethylphenyl)-5-nitro-6-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)pyrimidin-4-amine?

The canonical SMILES for N-(2,3-dimethylphenyl)-5-nitro-6-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)pyrimidin-4-amine is Cc1cccc(Nc2ncnc(N3CC4(C)CC3CC(C)(C)C4)c2[N+](=O)[O-])c1C.

What is the InChIKey of N-(2,3-dimethylphenyl)-5-nitro-6-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)pyrimidin-4-amine?

The InChIKey is YNYULXFHHMVYJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O2/c1-14-7-6-8-17(15(14)2)25-19-18(27(28)29)20(24-13-23-19)26-12-22(5)10-16(26)9-21(3,4)11-22/h6-8,13,16H,9-12H2,1-5H3,(H,23,24,25).

What are the key properties of N-(2,3-dimethylphenyl)-5-nitro-6-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)pyrimidin-4-amine?

N-(2,3-dimethylphenyl)-5-nitro-6-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)pyrimidin-4-amine has a molecular weight of 395.51 g/mol, XLogP of 5.15, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,3-dimethylphenyl)-5-nitro-6-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)pyrimidin-4-amine is sourced from PubChem (CID 23492766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).