4-N-(1,3-benzothiazol-2-yl)-5-nitro-6-N-[2-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine

C18H11F3N6O2S — CID 23484201

About 4-N-(1,3-benzothiazol-2-yl)-5-nitro-6-N-[2-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine

4-N-(1,3-benzothiazol-2-yl)-5-nitro-6-N-[2-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine (PubChem CID 23484201) has the molecular formula C18H11F3N6O2S and a molecular weight of 432.39 g/mol. Its IUPAC name is 4-N-(1,3-benzothiazol-2-yl)-5-nitro-6-N-[2-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine.

Molecular Properties

• Compound Name: 4-N-(1,3-benzothiazol-2-yl)-5-nitro-6-N-[2-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine
• PubChem CID: 23484201
• Molecular Formula: C18H11F3N6O2S
• Molecular Weight: 432.39 g/mol
• Exact Mass: 432.06
• IUPAC Name: 4-N-(1,3-benzothiazol-2-yl)-5-nitro-6-N-[2-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine
• SMILES: O=[N+]([O-])c1c(Nc2nc3ccccc3s2)ncnc1Nc1ccccc1C(F)(F)F
• InChI: InChI=1S/C18H11F3N6O2S/c19-18(20,21)10-5-1-2-6-11(10)24-15-14(27(28)29)16(23-9-22-15)26-17-25-12-7-3-4-8-13(12)30-17/h1-9H,(H2,22,23,24,25,26)
• InChIKey: OUKAJYILABBHBF-UHFFFAOYSA-N
• XLogP: 5.50
• TPSA: 105.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	432.39
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	2
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 4-N-(1,3-benzothiazol-2-yl)-5-nitro-6-N-[2-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine?

The IUPAC name of 4-N-(1,3-benzothiazol-2-yl)-5-nitro-6-N-[2-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine (CID 23484201) is 4-N-(1,3-benzothiazol-2-yl)-5-nitro-6-N-[2-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine.

What is the SMILES notation for 4-N-(1,3-benzothiazol-2-yl)-5-nitro-6-N-[2-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine?

The canonical SMILES for 4-N-(1,3-benzothiazol-2-yl)-5-nitro-6-N-[2-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine is O=[N+]([O-])c1c(Nc2nc3ccccc3s2)ncnc1Nc1ccccc1C(F)(F)F.

What is the InChIKey of 4-N-(1,3-benzothiazol-2-yl)-5-nitro-6-N-[2-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine?

The InChIKey is OUKAJYILABBHBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11F3N6O2S/c19-18(20,21)10-5-1-2-6-11(10)24-15-14(27(28)29)16(23-9-22-15)26-17-25-12-7-3-4-8-13(12)30-17/h1-9H,(H2,22,23,24,25,26).

What are the key properties of 4-N-(1,3-benzothiazol-2-yl)-5-nitro-6-N-[2-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine?

4-N-(1,3-benzothiazol-2-yl)-5-nitro-6-N-[2-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine has a molecular weight of 432.39 g/mol, XLogP of 5.50, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-(1,3-benzothiazol-2-yl)-5-nitro-6-N-[2-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine is sourced from PubChem (CID 23484201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).