6-N-[2-chloro-5-(trifluoromethyl)phenyl]-4-N-methyl-5-nitro-4-N-phenylpyrimidine-4,6-diamine

C18H13ClF3N5O2 — CID 23479662

About 6-N-[2-chloro-5-(trifluoromethyl)phenyl]-4-N-methyl-5-nitro-4-N-phenylpyrimidine-4,6-diamine

6-N-[2-chloro-5-(trifluoromethyl)phenyl]-4-N-methyl-5-nitro-4-N-phenylpyrimidine-4,6-diamine (PubChem CID 23479662) has the molecular formula C18H13ClF3N5O2 and a molecular weight of 423.78 g/mol. Its IUPAC name is 6-N-[2-chloro-5-(trifluoromethyl)phenyl]-4-N-methyl-5-nitro-4-N-phenylpyrimidine-4,6-diamine.

Molecular Properties

• Compound Name: 6-N-[2-chloro-5-(trifluoromethyl)phenyl]-4-N-methyl-5-nitro-4-N-phenylpyrimidine-4,6-diamine
• PubChem CID: 23479662
• Molecular Formula: C18H13ClF3N5O2
• Molecular Weight: 423.78 g/mol
• Exact Mass: 423.07
• IUPAC Name: 6-N-[2-chloro-5-(trifluoromethyl)phenyl]-4-N-methyl-5-nitro-4-N-phenylpyrimidine-4,6-diamine
• SMILES: CN(c1ccccc1)c1ncnc(Nc2cc(C(F)(F)F)ccc2Cl)c1[N+](=O)[O-]
• InChI: InChI=1S/C18H13ClF3N5O2/c1-26(12-5-3-2-4-6-12)17-15(27(28)29)16(23-10-24-17)25-14-9-11(18(20,21)22)7-8-13(14)19/h2-10H,1H3,(H,23,24,25)
• InChIKey: OQGWEJGKYCTXPB-UHFFFAOYSA-N
• XLogP: 5.57
• TPSA: 84.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	423.78
LogP ≤ 5	5.57
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 6-N-[2-chloro-5-(trifluoromethyl)phenyl]-4-N-methyl-5-nitro-4-N-phenylpyrimidine-4,6-diamine?

The IUPAC name of 6-N-[2-chloro-5-(trifluoromethyl)phenyl]-4-N-methyl-5-nitro-4-N-phenylpyrimidine-4,6-diamine (CID 23479662) is 6-N-[2-chloro-5-(trifluoromethyl)phenyl]-4-N-methyl-5-nitro-4-N-phenylpyrimidine-4,6-diamine.

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

The canonical SMILES for 6-N-[2-chloro-5-(trifluoromethyl)phenyl]-4-N-methyl-5-nitro-4-N-phenylpyrimidine-4,6-diamine is CN(c1ccccc1)c1ncnc(Nc2cc(C(F)(F)F)ccc2Cl)c1[N+](=O)[O-].

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

The InChIKey is OQGWEJGKYCTXPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClF3N5O2/c1-26(12-5-3-2-4-6-12)17-15(27(28)29)16(23-10-24-17)25-14-9-11(18(20,21)22)7-8-13(14)19/h2-10H,1H3,(H,23,24,25).

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

6-N-[2-chloro-5-(trifluoromethyl)phenyl]-4-N-methyl-5-nitro-4-N-phenylpyrimidine-4,6-diamine has a molecular weight of 423.78 g/mol, XLogP of 5.57, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-N-[2-chloro-5-(trifluoromethyl)phenyl]-4-N-methyl-5-nitro-4-N-phenylpyrimidine-4,6-diamine is sourced from PubChem (CID 23479662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).