6-N-[4-chloro-3-(trifluoromethyl)phenyl]-4-N-(4-methyl-1,3-benzothiazol-2-yl)-5-nitropyrimidine-4,6-diamine

C19H12ClF3N6O2S — CID 22534361

About 6-N-[4-chloro-3-(trifluoromethyl)phenyl]-4-N-(4-methyl-1,3-benzothiazol-2-yl)-5-nitropyrimidine-4,6-diamine

6-N-[4-chloro-3-(trifluoromethyl)phenyl]-4-N-(4-methyl-1,3-benzothiazol-2-yl)-5-nitropyrimidine-4,6-diamine (PubChem CID 22534361) has the molecular formula C19H12ClF3N6O2S and a molecular weight of 480.86 g/mol. Its IUPAC name is 6-N-[4-chloro-3-(trifluoromethyl)phenyl]-4-N-(4-methyl-1,3-benzothiazol-2-yl)-5-nitropyrimidine-4,6-diamine.

Molecular Properties

• Compound Name: 6-N-[4-chloro-3-(trifluoromethyl)phenyl]-4-N-(4-methyl-1,3-benzothiazol-2-yl)-5-nitropyrimidine-4,6-diamine
• PubChem CID: 22534361
• Molecular Formula: C19H12ClF3N6O2S
• Molecular Weight: 480.86 g/mol
• Exact Mass: 480.04
• IUPAC Name: 6-N-[4-chloro-3-(trifluoromethyl)phenyl]-4-N-(4-methyl-1,3-benzothiazol-2-yl)-5-nitropyrimidine-4,6-diamine
• SMILES: Cc1cccc2sc(Nc3ncnc(Nc4ccc(Cl)c(C(F)(F)F)c4)c3[N+](=O)[O-])nc12
• InChI: InChI=1S/C19H12ClF3N6O2S/c1-9-3-2-4-13-14(9)27-18(32-13)28-17-15(29(30)31)16(24-8-25-17)26-10-5-6-12(20)11(7-10)19(21,22)23/h2-8H,1H3,(H2,24,25,26,27,28)
• InChIKey: AHEALWKTBATPCF-UHFFFAOYSA-N
• XLogP: 6.46
• TPSA: 105.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.86
LogP ≤ 5	6.46
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 6-N-[4-chloro-3-(trifluoromethyl)phenyl]-4-N-(4-methyl-1,3-benzothiazol-2-yl)-5-nitropyrimidine-4,6-diamine?

The IUPAC name of 6-N-[4-chloro-3-(trifluoromethyl)phenyl]-4-N-(4-methyl-1,3-benzothiazol-2-yl)-5-nitropyrimidine-4,6-diamine (CID 22534361) is 6-N-[4-chloro-3-(trifluoromethyl)phenyl]-4-N-(4-methyl-1,3-benzothiazol-2-yl)-5-nitropyrimidine-4,6-diamine.

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

The canonical SMILES for 6-N-[4-chloro-3-(trifluoromethyl)phenyl]-4-N-(4-methyl-1,3-benzothiazol-2-yl)-5-nitropyrimidine-4,6-diamine is Cc1cccc2sc(Nc3ncnc(Nc4ccc(Cl)c(C(F)(F)F)c4)c3[N+](=O)[O-])nc12.

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

The InChIKey is AHEALWKTBATPCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12ClF3N6O2S/c1-9-3-2-4-13-14(9)27-18(32-13)28-17-15(29(30)31)16(24-8-25-17)26-10-5-6-12(20)11(7-10)19(21,22)23/h2-8H,1H3,(H2,24,25,26,27,28).

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

6-N-[4-chloro-3-(trifluoromethyl)phenyl]-4-N-(4-methyl-1,3-benzothiazol-2-yl)-5-nitropyrimidine-4,6-diamine has a molecular weight of 480.86 g/mol, XLogP of 6.46, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-N-[4-chloro-3-(trifluoromethyl)phenyl]-4-N-(4-methyl-1,3-benzothiazol-2-yl)-5-nitropyrimidine-4,6-diamine is sourced from PubChem (CID 22534361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).