5-chloro-4-N-(2-fluoro-5-nitrophenyl)-2-N-(1-methylpyrazol-4-yl)-4-N-phenylpyrimidine-2,4-diamine

C20H15ClFN7O2 — CID 163280856

About 5-chloro-4-N-(2-fluoro-5-nitrophenyl)-2-N-(1-methylpyrazol-4-yl)-4-N-phenylpyrimidine-2,4-diamine

5-chloro-4-N-(2-fluoro-5-nitrophenyl)-2-N-(1-methylpyrazol-4-yl)-4-N-phenylpyrimidine-2,4-diamine (PubChem CID 163280856) has the molecular formula C20H15ClFN7O2 and a molecular weight of 439.84 g/mol. Its IUPAC name is 5-chloro-4-N-(2-fluoro-5-nitrophenyl)-2-N-(1-methylpyrazol-4-yl)-4-N-phenylpyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 5-chloro-4-N-(2-fluoro-5-nitrophenyl)-2-N-(1-methylpyrazol-4-yl)-4-N-phenylpyrimidine-2,4-diamine
• PubChem CID: 163280856
• Molecular Formula: C20H15ClFN7O2
• Molecular Weight: 439.84 g/mol
• Exact Mass: 439.10
• IUPAC Name: 5-chloro-4-N-(2-fluoro-5-nitrophenyl)-2-N-(1-methylpyrazol-4-yl)-4-N-phenylpyrimidine-2,4-diamine
• SMILES: Cn1cc(Nc2ncc(Cl)c(N(c3ccccc3)c3cc([N+](=O)[O-])ccc3F)n2)cn1
• InChI: InChI=1S/C20H15ClFN7O2/c1-27-12-13(10-24-27)25-20-23-11-16(21)19(26-20)28(14-5-3-2-4-6-14)18-9-15(29(30)31)7-8-17(18)22/h2-12H,1H3,(H,23,25,26)
• InChIKey: NCSBMLPORRODRV-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 102.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	439.84
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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 5-chloro-4-N-(2-fluoro-5-nitrophenyl)-2-N-(1-methylpyrazol-4-yl)-4-N-phenylpyrimidine-2,4-diamine?

The IUPAC name of 5-chloro-4-N-(2-fluoro-5-nitrophenyl)-2-N-(1-methylpyrazol-4-yl)-4-N-phenylpyrimidine-2,4-diamine (CID 163280856) is 5-chloro-4-N-(2-fluoro-5-nitrophenyl)-2-N-(1-methylpyrazol-4-yl)-4-N-phenylpyrimidine-2,4-diamine.

What is the SMILES notation for 5-chloro-4-N-(2-fluoro-5-nitrophenyl)-2-N-(1-methylpyrazol-4-yl)-4-N-phenylpyrimidine-2,4-diamine?

The canonical SMILES for 5-chloro-4-N-(2-fluoro-5-nitrophenyl)-2-N-(1-methylpyrazol-4-yl)-4-N-phenylpyrimidine-2,4-diamine is Cn1cc(Nc2ncc(Cl)c(N(c3ccccc3)c3cc([N+](=O)[O-])ccc3F)n2)cn1.

What is the InChIKey of 5-chloro-4-N-(2-fluoro-5-nitrophenyl)-2-N-(1-methylpyrazol-4-yl)-4-N-phenylpyrimidine-2,4-diamine?

The InChIKey is NCSBMLPORRODRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClFN7O2/c1-27-12-13(10-24-27)25-20-23-11-16(21)19(26-20)28(14-5-3-2-4-6-14)18-9-15(29(30)31)7-8-17(18)22/h2-12H,1H3,(H,23,25,26).

What are the key properties of 5-chloro-4-N-(2-fluoro-5-nitrophenyl)-2-N-(1-methylpyrazol-4-yl)-4-N-phenylpyrimidine-2,4-diamine?

5-chloro-4-N-(2-fluoro-5-nitrophenyl)-2-N-(1-methylpyrazol-4-yl)-4-N-phenylpyrimidine-2,4-diamine has a molecular weight of 439.84 g/mol, XLogP of 5.12, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-4-N-(2-fluoro-5-nitrophenyl)-2-N-(1-methylpyrazol-4-yl)-4-N-phenylpyrimidine-2,4-diamine is sourced from PubChem (CID 163280856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).