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

C20H23Cl2N5O2 — CID 23485447

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

N-(3,4-dichlorophenyl)-5-nitro-6-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)pyrimidin-4-amine (PubChem CID 23485447) has the molecular formula C20H23Cl2N5O2 and a molecular weight of 436.34 g/mol. Its IUPAC name is N-(3,4-dichlorophenyl)-5-nitro-6-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)pyrimidin-4-amine.

Molecular Properties

• Compound Name: N-(3,4-dichlorophenyl)-5-nitro-6-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)pyrimidin-4-amine
• PubChem CID: 23485447
• Molecular Formula: C20H23Cl2N5O2
• Molecular Weight: 436.34 g/mol
• Exact Mass: 435.12
• IUPAC Name: N-(3,4-dichlorophenyl)-5-nitro-6-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)pyrimidin-4-amine
• SMILES: CC1(C)CC2CC(C)(CN2c2ncnc(Nc3ccc(Cl)c(Cl)c3)c2[N+](=O)[O-])C1
• InChI: InChI=1S/C20H23Cl2N5O2/c1-19(2)7-13-8-20(3,9-19)10-26(13)18-16(27(28)29)17(23-11-24-18)25-12-4-5-14(21)15(22)6-12/h4-6,11,13H,7-10H2,1-3H3,(H,23,24,25)
• InChIKey: VUGVCTIYWKMDSX-UHFFFAOYSA-N
• XLogP: 5.84
• 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	436.34
LogP ≤ 5	5.84
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-(3,4-dichlorophenyl)-5-nitro-6-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)pyrimidin-4-amine?

The IUPAC name of N-(3,4-dichlorophenyl)-5-nitro-6-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)pyrimidin-4-amine (CID 23485447) is N-(3,4-dichlorophenyl)-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-(3,4-dichlorophenyl)-5-nitro-6-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)pyrimidin-4-amine?

The canonical SMILES for N-(3,4-dichlorophenyl)-5-nitro-6-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)pyrimidin-4-amine is CC1(C)CC2CC(C)(CN2c2ncnc(Nc3ccc(Cl)c(Cl)c3)c2[N+](=O)[O-])C1.

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

The InChIKey is VUGVCTIYWKMDSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23Cl2N5O2/c1-19(2)7-13-8-20(3,9-19)10-26(13)18-16(27(28)29)17(23-11-24-18)25-12-4-5-14(21)15(22)6-12/h4-6,11,13H,7-10H2,1-3H3,(H,23,24,25).

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

N-(3,4-dichlorophenyl)-5-nitro-6-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)pyrimidin-4-amine has a molecular weight of 436.34 g/mol, XLogP of 5.84, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3,4-dichlorophenyl)-5-nitro-6-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)pyrimidin-4-amine is sourced from PubChem (CID 23485447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).