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

C26H30N6O2 — CID 23492881

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

N-benzyl-5-nitro-N-pyridin-2-yl-6-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)pyrimidin-4-amine (PubChem CID 23492881) has the molecular formula C26H30N6O2 and a molecular weight of 458.57 g/mol. Its IUPAC name is N-benzyl-5-nitro-N-pyridin-2-yl-6-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)pyrimidin-4-amine.

Molecular Properties

• Compound Name: N-benzyl-5-nitro-N-pyridin-2-yl-6-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)pyrimidin-4-amine
• PubChem CID: 23492881
• Molecular Formula: C26H30N6O2
• Molecular Weight: 458.57 g/mol
• Exact Mass: 458.24
• IUPAC Name: N-benzyl-5-nitro-N-pyridin-2-yl-6-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)pyrimidin-4-amine
• SMILES: CC1(C)CC2CC(C)(CN2c2ncnc(N(Cc3ccccc3)c3ccccn3)c2[N+](=O)[O-])C1
• InChI: InChI=1S/C26H30N6O2/c1-25(2)13-20-14-26(3,16-25)17-31(20)24-22(32(33)34)23(28-18-29-24)30(21-11-7-8-12-27-21)15-19-9-5-4-6-10-19/h4-12,18,20H,13-17H2,1-3H3
• InChIKey: FLNMGIXAUQYYOD-UHFFFAOYSA-N
• XLogP: 5.52
• TPSA: 88.29 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.57
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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

The IUPAC name of N-benzyl-5-nitro-N-pyridin-2-yl-6-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)pyrimidin-4-amine (CID 23492881) is N-benzyl-5-nitro-N-pyridin-2-yl-6-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)pyrimidin-4-amine.

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

The canonical SMILES for N-benzyl-5-nitro-N-pyridin-2-yl-6-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)pyrimidin-4-amine is CC1(C)CC2CC(C)(CN2c2ncnc(N(Cc3ccccc3)c3ccccn3)c2[N+](=O)[O-])C1.

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

The InChIKey is FLNMGIXAUQYYOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N6O2/c1-25(2)13-20-14-26(3,16-25)17-31(20)24-22(32(33)34)23(28-18-29-24)30(21-11-7-8-12-27-21)15-19-9-5-4-6-10-19/h4-12,18,20H,13-17H2,1-3H3.

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

N-benzyl-5-nitro-N-pyridin-2-yl-6-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)pyrimidin-4-amine has a molecular weight of 458.57 g/mol, XLogP of 5.52, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-5-nitro-N-pyridin-2-yl-6-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)pyrimidin-4-amine is sourced from PubChem (CID 23492881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).