4-N-[2-chloro-5-(trifluoromethyl)phenyl]-5-nitro-6-N-(4-propan-2-ylphenyl)pyrimidine-4,6-diamine

C20H17ClF3N5O2 — CID 23479604

About 4-N-[2-chloro-5-(trifluoromethyl)phenyl]-5-nitro-6-N-(4-propan-2-ylphenyl)pyrimidine-4,6-diamine

4-N-[2-chloro-5-(trifluoromethyl)phenyl]-5-nitro-6-N-(4-propan-2-ylphenyl)pyrimidine-4,6-diamine (PubChem CID 23479604) has the molecular formula C20H17ClF3N5O2 and a molecular weight of 451.84 g/mol. Its IUPAC name is 4-N-[2-chloro-5-(trifluoromethyl)phenyl]-5-nitro-6-N-(4-propan-2-ylphenyl)pyrimidine-4,6-diamine.

Molecular Properties

• Compound Name: 4-N-[2-chloro-5-(trifluoromethyl)phenyl]-5-nitro-6-N-(4-propan-2-ylphenyl)pyrimidine-4,6-diamine
• PubChem CID: 23479604
• Molecular Formula: C20H17ClF3N5O2
• Molecular Weight: 451.84 g/mol
• Exact Mass: 451.10
• IUPAC Name: 4-N-[2-chloro-5-(trifluoromethyl)phenyl]-5-nitro-6-N-(4-propan-2-ylphenyl)pyrimidine-4,6-diamine
• SMILES: CC(C)c1ccc(Nc2ncnc(Nc3cc(C(F)(F)F)ccc3Cl)c2[N+](=O)[O-])cc1
• InChI: InChI=1S/C20H17ClF3N5O2/c1-11(2)12-3-6-14(7-4-12)27-18-17(29(30)31)19(26-10-25-18)28-16-9-13(20(22,23)24)5-8-15(16)21/h3-11H,1-2H3,(H2,25,26,27,28)
• InChIKey: FNFSCVAQSILMGX-UHFFFAOYSA-N
• XLogP: 6.67
• TPSA: 92.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	451.84
LogP ≤ 5	6.67
H-Bond Donors ≤ 5	2
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 4-N-[2-chloro-5-(trifluoromethyl)phenyl]-5-nitro-6-N-(4-propan-2-ylphenyl)pyrimidine-4,6-diamine?

The IUPAC name of 4-N-[2-chloro-5-(trifluoromethyl)phenyl]-5-nitro-6-N-(4-propan-2-ylphenyl)pyrimidine-4,6-diamine (CID 23479604) is 4-N-[2-chloro-5-(trifluoromethyl)phenyl]-5-nitro-6-N-(4-propan-2-ylphenyl)pyrimidine-4,6-diamine.

What is the SMILES notation for 4-N-[2-chloro-5-(trifluoromethyl)phenyl]-5-nitro-6-N-(4-propan-2-ylphenyl)pyrimidine-4,6-diamine?

The canonical SMILES for 4-N-[2-chloro-5-(trifluoromethyl)phenyl]-5-nitro-6-N-(4-propan-2-ylphenyl)pyrimidine-4,6-diamine is CC(C)c1ccc(Nc2ncnc(Nc3cc(C(F)(F)F)ccc3Cl)c2[N+](=O)[O-])cc1.

What is the InChIKey of 4-N-[2-chloro-5-(trifluoromethyl)phenyl]-5-nitro-6-N-(4-propan-2-ylphenyl)pyrimidine-4,6-diamine?

The InChIKey is FNFSCVAQSILMGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClF3N5O2/c1-11(2)12-3-6-14(7-4-12)27-18-17(29(30)31)19(26-10-25-18)28-16-9-13(20(22,23)24)5-8-15(16)21/h3-11H,1-2H3,(H2,25,26,27,28).

What are the key properties of 4-N-[2-chloro-5-(trifluoromethyl)phenyl]-5-nitro-6-N-(4-propan-2-ylphenyl)pyrimidine-4,6-diamine?

4-N-[2-chloro-5-(trifluoromethyl)phenyl]-5-nitro-6-N-(4-propan-2-ylphenyl)pyrimidine-4,6-diamine has a molecular weight of 451.84 g/mol, XLogP of 6.67, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-[2-chloro-5-(trifluoromethyl)phenyl]-5-nitro-6-N-(4-propan-2-ylphenyl)pyrimidine-4,6-diamine is sourced from PubChem (CID 23479604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).