6-(3,4-dihydro-2H-quinolin-1-yl)-5-nitro-N-[3-(trifluoromethyl)phenyl]pyrimidin-4-amine

C20H16F3N5O2 — CID 22531414

About 6-(3,4-dihydro-2H-quinolin-1-yl)-5-nitro-N-[3-(trifluoromethyl)phenyl]pyrimidin-4-amine

6-(3,4-dihydro-2H-quinolin-1-yl)-5-nitro-N-[3-(trifluoromethyl)phenyl]pyrimidin-4-amine (PubChem CID 22531414) has the molecular formula C20H16F3N5O2 and a molecular weight of 415.38 g/mol. Its IUPAC name is 6-(3,4-dihydro-2H-quinolin-1-yl)-5-nitro-N-[3-(trifluoromethyl)phenyl]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 6-(3,4-dihydro-2H-quinolin-1-yl)-5-nitro-N-[3-(trifluoromethyl)phenyl]pyrimidin-4-amine
• PubChem CID: 22531414
• Molecular Formula: C20H16F3N5O2
• Molecular Weight: 415.38 g/mol
• Exact Mass: 415.13
• IUPAC Name: 6-(3,4-dihydro-2H-quinolin-1-yl)-5-nitro-N-[3-(trifluoromethyl)phenyl]pyrimidin-4-amine
• SMILES: O=[N+]([O-])c1c(Nc2cccc(C(F)(F)F)c2)ncnc1N1CCCc2ccccc21
• InChI: InChI=1S/C20H16F3N5O2/c21-20(22,23)14-7-3-8-15(11-14)26-18-17(28(29)30)19(25-12-24-18)27-10-4-6-13-5-1-2-9-16(13)27/h1-3,5,7-9,11-12H,4,6,10H2,(H,24,25,26)
• InChIKey: RRCBQFHGRQWXJS-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 84.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	415.38
LogP ≤ 5	5.23
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-(3,4-dihydro-2H-quinolin-1-yl)-5-nitro-N-[3-(trifluoromethyl)phenyl]pyrimidin-4-amine?

The IUPAC name of 6-(3,4-dihydro-2H-quinolin-1-yl)-5-nitro-N-[3-(trifluoromethyl)phenyl]pyrimidin-4-amine (CID 22531414) is 6-(3,4-dihydro-2H-quinolin-1-yl)-5-nitro-N-[3-(trifluoromethyl)phenyl]pyrimidin-4-amine.

What is the SMILES notation for 6-(3,4-dihydro-2H-quinolin-1-yl)-5-nitro-N-[3-(trifluoromethyl)phenyl]pyrimidin-4-amine?

The canonical SMILES for 6-(3,4-dihydro-2H-quinolin-1-yl)-5-nitro-N-[3-(trifluoromethyl)phenyl]pyrimidin-4-amine is O=[N+]([O-])c1c(Nc2cccc(C(F)(F)F)c2)ncnc1N1CCCc2ccccc21.

What is the InChIKey of 6-(3,4-dihydro-2H-quinolin-1-yl)-5-nitro-N-[3-(trifluoromethyl)phenyl]pyrimidin-4-amine?

The InChIKey is RRCBQFHGRQWXJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3N5O2/c21-20(22,23)14-7-3-8-15(11-14)26-18-17(28(29)30)19(25-12-24-18)27-10-4-6-13-5-1-2-9-16(13)27/h1-3,5,7-9,11-12H,4,6,10H2,(H,24,25,26).

What are the key properties of 6-(3,4-dihydro-2H-quinolin-1-yl)-5-nitro-N-[3-(trifluoromethyl)phenyl]pyrimidin-4-amine?

6-(3,4-dihydro-2H-quinolin-1-yl)-5-nitro-N-[3-(trifluoromethyl)phenyl]pyrimidin-4-amine has a molecular weight of 415.38 g/mol, XLogP of 5.23, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(3,4-dihydro-2H-quinolin-1-yl)-5-nitro-N-[3-(trifluoromethyl)phenyl]pyrimidin-4-amine is sourced from PubChem (CID 22531414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).