4-methyl-6-(2-methylmorpholin-4-yl)-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine

C23H24F3N7O — CID 58876764

About 4-methyl-6-(2-methylmorpholin-4-yl)-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine

4-methyl-6-(2-methylmorpholin-4-yl)-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine (PubChem CID 58876764) has the molecular formula C23H24F3N7O and a molecular weight of 471.49 g/mol. Its IUPAC name is 4-methyl-6-(2-methylmorpholin-4-yl)-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine.

Molecular Properties

• Compound Name: 4-methyl-6-(2-methylmorpholin-4-yl)-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine
• PubChem CID: 58876764
• Molecular Formula: C23H24F3N7O
• Molecular Weight: 471.49 g/mol
• Exact Mass: 471.20
• IUPAC Name: 4-methyl-6-(2-methylmorpholin-4-yl)-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine
• SMILES: Cc1cc(N2CCOC(C)C2)nc(N/N=C/c2ccc(Nc3cccc(C(F)(F)F)c3)cn2)n1
• InChI: InChI=1S/C23H24F3N7O/c1-15-10-21(33-8-9-34-16(2)14-33)31-22(29-15)32-28-13-19-6-7-20(12-27-19)30-18-5-3-4-17(11-18)23(24,25)26/h3-7,10-13,16,30H,8-9,14H2,1-2H3,(H,29,31,32)/b28-13+
• InChIKey: BOBLTUKZUQHHPY-XODNFHPESA-N
• XLogP: 4.61
• TPSA: 87.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	471.49
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-methyl-6-(2-methylmorpholin-4-yl)-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine?

The IUPAC name of 4-methyl-6-(2-methylmorpholin-4-yl)-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine (CID 58876764) is 4-methyl-6-(2-methylmorpholin-4-yl)-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine.

What is the SMILES notation for 4-methyl-6-(2-methylmorpholin-4-yl)-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine?

The canonical SMILES for 4-methyl-6-(2-methylmorpholin-4-yl)-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine is Cc1cc(N2CCOC(C)C2)nc(N/N=C/c2ccc(Nc3cccc(C(F)(F)F)c3)cn2)n1.

What is the InChIKey of 4-methyl-6-(2-methylmorpholin-4-yl)-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine?

The InChIKey is BOBLTUKZUQHHPY-XODNFHPESA-N. The full InChI is InChI=1S/C23H24F3N7O/c1-15-10-21(33-8-9-34-16(2)14-33)31-22(29-15)32-28-13-19-6-7-20(12-27-19)30-18-5-3-4-17(11-18)23(24,25)26/h3-7,10-13,16,30H,8-9,14H2,1-2H3,(H,29,31,32)/b28-13+.

What are the key properties of 4-methyl-6-(2-methylmorpholin-4-yl)-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine?

4-methyl-6-(2-methylmorpholin-4-yl)-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine has a molecular weight of 471.49 g/mol, XLogP of 4.61, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methyl-6-(2-methylmorpholin-4-yl)-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine is sourced from PubChem (CID 58876764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).