5-fluoro-4-(3-methylmorpholin-4-yl)-N-[(E)-[4-[3-(trifluoromethyl)anilino]phenyl]methylideneamino]pyrimidin-2-amine

C23H22F4N6O — CID 58876751

About 5-fluoro-4-(3-methylmorpholin-4-yl)-N-[(E)-[4-[3-(trifluoromethyl)anilino]phenyl]methylideneamino]pyrimidin-2-amine

5-fluoro-4-(3-methylmorpholin-4-yl)-N-[(E)-[4-[3-(trifluoromethyl)anilino]phenyl]methylideneamino]pyrimidin-2-amine (PubChem CID 58876751) has the molecular formula C23H22F4N6O and a molecular weight of 474.46 g/mol. Its IUPAC name is 5-fluoro-4-(3-methylmorpholin-4-yl)-N-[(E)-[4-[3-(trifluoromethyl)anilino]phenyl]methylideneamino]pyrimidin-2-amine.

Molecular Properties

• Compound Name: 5-fluoro-4-(3-methylmorpholin-4-yl)-N-[(E)-[4-[3-(trifluoromethyl)anilino]phenyl]methylideneamino]pyrimidin-2-amine
• PubChem CID: 58876751
• Molecular Formula: C23H22F4N6O
• Molecular Weight: 474.46 g/mol
• Exact Mass: 474.18
• IUPAC Name: 5-fluoro-4-(3-methylmorpholin-4-yl)-N-[(E)-[4-[3-(trifluoromethyl)anilino]phenyl]methylideneamino]pyrimidin-2-amine
• SMILES: CC1COCCN1c1nc(N/N=C/c2ccc(Nc3cccc(C(F)(F)F)c3)cc2)ncc1F
• InChI: InChI=1S/C23H22F4N6O/c1-15-14-34-10-9-33(15)21-20(24)13-28-22(31-21)32-29-12-16-5-7-18(8-6-16)30-19-4-2-3-17(11-19)23(25,26)27/h2-8,11-13,15,30H,9-10,14H2,1H3,(H,28,31,32)/b29-12+
• InChIKey: GATHFGPZHXNHCJ-XKJRVUDJSA-N
• XLogP: 5.05
• TPSA: 74.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.46
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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 5-fluoro-4-(3-methylmorpholin-4-yl)-N-[(E)-[4-[3-(trifluoromethyl)anilino]phenyl]methylideneamino]pyrimidin-2-amine?

The IUPAC name of 5-fluoro-4-(3-methylmorpholin-4-yl)-N-[(E)-[4-[3-(trifluoromethyl)anilino]phenyl]methylideneamino]pyrimidin-2-amine (CID 58876751) is 5-fluoro-4-(3-methylmorpholin-4-yl)-N-[(E)-[4-[3-(trifluoromethyl)anilino]phenyl]methylideneamino]pyrimidin-2-amine.

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

The canonical SMILES for 5-fluoro-4-(3-methylmorpholin-4-yl)-N-[(E)-[4-[3-(trifluoromethyl)anilino]phenyl]methylideneamino]pyrimidin-2-amine is CC1COCCN1c1nc(N/N=C/c2ccc(Nc3cccc(C(F)(F)F)c3)cc2)ncc1F.

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

The InChIKey is GATHFGPZHXNHCJ-XKJRVUDJSA-N. The full InChI is InChI=1S/C23H22F4N6O/c1-15-14-34-10-9-33(15)21-20(24)13-28-22(31-21)32-29-12-16-5-7-18(8-6-16)30-19-4-2-3-17(11-19)23(25,26)27/h2-8,11-13,15,30H,9-10,14H2,1H3,(H,28,31,32)/b29-12+.

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

5-fluoro-4-(3-methylmorpholin-4-yl)-N-[(E)-[4-[3-(trifluoromethyl)anilino]phenyl]methylideneamino]pyrimidin-2-amine has a molecular weight of 474.46 g/mol, XLogP of 5.05, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-fluoro-4-(3-methylmorpholin-4-yl)-N-[(E)-[4-[3-(trifluoromethyl)anilino]phenyl]methylideneamino]pyrimidin-2-amine is sourced from PubChem (CID 58876751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).