6-N-(4-bromo-2-fluorophenyl)-4-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-nitropyrimidine-4,6-diamine

C16H8BrClF4N6O2 — CID 22537747

About 6-N-(4-bromo-2-fluorophenyl)-4-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-nitropyrimidine-4,6-diamine

6-N-(4-bromo-2-fluorophenyl)-4-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-nitropyrimidine-4,6-diamine (PubChem CID 22537747) has the molecular formula C16H8BrClF4N6O2 and a molecular weight of 507.63 g/mol. Its IUPAC name is 6-N-(4-bromo-2-fluorophenyl)-4-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-nitropyrimidine-4,6-diamine.

Molecular Properties

• Compound Name: 6-N-(4-bromo-2-fluorophenyl)-4-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-nitropyrimidine-4,6-diamine
• PubChem CID: 22537747
• Molecular Formula: C16H8BrClF4N6O2
• Molecular Weight: 507.63 g/mol
• Exact Mass: 505.95
• IUPAC Name: 6-N-(4-bromo-2-fluorophenyl)-4-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-nitropyrimidine-4,6-diamine
• SMILES: O=[N+]([O-])c1c(Nc2ccc(Br)cc2F)ncnc1Nc1ncc(C(F)(F)F)cc1Cl
• InChI: InChI=1S/C16H8BrClF4N6O2/c17-8-1-2-11(10(19)4-8)26-14-12(28(29)30)15(25-6-24-14)27-13-9(18)3-7(5-23-13)16(20,21)22/h1-6H,(H2,23,24,25,26,27)
• InChIKey: HPWPTTSKBCZULE-UHFFFAOYSA-N
• XLogP: 5.84
• TPSA: 105.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.63
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	2
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 6-N-(4-bromo-2-fluorophenyl)-4-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-nitropyrimidine-4,6-diamine?

The IUPAC name of 6-N-(4-bromo-2-fluorophenyl)-4-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-nitropyrimidine-4,6-diamine (CID 22537747) is 6-N-(4-bromo-2-fluorophenyl)-4-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-nitropyrimidine-4,6-diamine.

What is the SMILES notation for 6-N-(4-bromo-2-fluorophenyl)-4-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-nitropyrimidine-4,6-diamine?

The canonical SMILES for 6-N-(4-bromo-2-fluorophenyl)-4-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-nitropyrimidine-4,6-diamine is O=[N+]([O-])c1c(Nc2ccc(Br)cc2F)ncnc1Nc1ncc(C(F)(F)F)cc1Cl.

What is the InChIKey of 6-N-(4-bromo-2-fluorophenyl)-4-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-nitropyrimidine-4,6-diamine?

The InChIKey is HPWPTTSKBCZULE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8BrClF4N6O2/c17-8-1-2-11(10(19)4-8)26-14-12(28(29)30)15(25-6-24-14)27-13-9(18)3-7(5-23-13)16(20,21)22/h1-6H,(H2,23,24,25,26,27).

What are the key properties of 6-N-(4-bromo-2-fluorophenyl)-4-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-nitropyrimidine-4,6-diamine?

6-N-(4-bromo-2-fluorophenyl)-4-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-nitropyrimidine-4,6-diamine has a molecular weight of 507.63 g/mol, XLogP of 5.84, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-N-(4-bromo-2-fluorophenyl)-4-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-nitropyrimidine-4,6-diamine is sourced from PubChem (CID 22537747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).