3-[2-fluoro-5-(2-fluoroethoxy)-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]morpholine-4-carbaldehyde

C19H20F5N5O3 — CID 150060228

About 3-[2-fluoro-5-(2-fluoroethoxy)-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]morpholine-4-carbaldehyde

3-[2-fluoro-5-(2-fluoroethoxy)-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]morpholine-4-carbaldehyde (PubChem CID 150060228) has the molecular formula C19H20F5N5O3 and a molecular weight of 461.39 g/mol. Its IUPAC name is 3-[2-fluoro-5-(2-fluoroethoxy)-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]morpholine-4-carbaldehyde.

Molecular Properties

• Compound Name: 3-[2-fluoro-5-(2-fluoroethoxy)-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]morpholine-4-carbaldehyde
• PubChem CID: 150060228
• Molecular Formula: C19H20F5N5O3
• Molecular Weight: 461.39 g/mol
• Exact Mass: 461.15
• IUPAC Name: 3-[2-fluoro-5-(2-fluoroethoxy)-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]morpholine-4-carbaldehyde
• SMILES: CNc1nc(Nc2cc(F)c(C3COCCN3C=O)cc2OCCF)ncc1C(F)(F)F
• InChI: InChI=1S/C19H20F5N5O3/c1-25-17-12(19(22,23)24)8-26-18(28-17)27-14-7-13(21)11(6-16(14)32-4-2-20)15-9-31-5-3-29(15)10-30/h6-8,10,15H,2-5,9H2,1H3,(H2,25,26,27,28)
• InChIKey: DNDHMUCHMDPGQS-UHFFFAOYSA-N
• XLogP: 3.30
• TPSA: 88.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	461.39
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-fluoro-5-(2-fluoroethoxy)-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]morpholine-4-carbaldehyde?

The IUPAC name of 3-[2-fluoro-5-(2-fluoroethoxy)-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]morpholine-4-carbaldehyde (CID 150060228) is 3-[2-fluoro-5-(2-fluoroethoxy)-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]morpholine-4-carbaldehyde.

What is the SMILES notation for 3-[2-fluoro-5-(2-fluoroethoxy)-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]morpholine-4-carbaldehyde?

The canonical SMILES for 3-[2-fluoro-5-(2-fluoroethoxy)-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]morpholine-4-carbaldehyde is CNc1nc(Nc2cc(F)c(C3COCCN3C=O)cc2OCCF)ncc1C(F)(F)F.

What is the InChIKey of 3-[2-fluoro-5-(2-fluoroethoxy)-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]morpholine-4-carbaldehyde?

The InChIKey is DNDHMUCHMDPGQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F5N5O3/c1-25-17-12(19(22,23)24)8-26-18(28-17)27-14-7-13(21)11(6-16(14)32-4-2-20)15-9-31-5-3-29(15)10-30/h6-8,10,15H,2-5,9H2,1H3,(H2,25,26,27,28).

What are the key properties of 3-[2-fluoro-5-(2-fluoroethoxy)-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]morpholine-4-carbaldehyde?

3-[2-fluoro-5-(2-fluoroethoxy)-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]morpholine-4-carbaldehyde has a molecular weight of 461.39 g/mol, XLogP of 3.30, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-fluoro-5-(2-fluoroethoxy)-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]morpholine-4-carbaldehyde is sourced from PubChem (CID 150060228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).