2-[4-[ethyl-[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-(fluoromethoxy)-2-methylphenyl]morpholine-4-carbaldehyde

C21H25F4N5O3 — CID 130384923

About 2-[4-[ethyl-[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-(fluoromethoxy)-2-methylphenyl]morpholine-4-carbaldehyde

2-[4-[ethyl-[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-(fluoromethoxy)-2-methylphenyl]morpholine-4-carbaldehyde (PubChem CID 130384923) has the molecular formula C21H25F4N5O3 and a molecular weight of 471.46 g/mol. Its IUPAC name is 2-[4-[ethyl-[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-(fluoromethoxy)-2-methylphenyl]morpholine-4-carbaldehyde.

Molecular Properties

• Compound Name: 2-[4-[ethyl-[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-(fluoromethoxy)-2-methylphenyl]morpholine-4-carbaldehyde
• PubChem CID: 130384923
• Molecular Formula: C21H25F4N5O3
• Molecular Weight: 471.46 g/mol
• Exact Mass: 471.19
• IUPAC Name: 2-[4-[ethyl-[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-(fluoromethoxy)-2-methylphenyl]morpholine-4-carbaldehyde
• SMILES: CCN(c1ncc(C(F)(F)F)c(NC)n1)c1cc(C)c(C2CN(C=O)CCO2)cc1OCF
• InChI: InChI=1S/C21H25F4N5O3/c1-4-30(20-27-9-15(21(23,24)25)19(26-3)28-20)16-7-13(2)14(8-17(16)33-11-22)18-10-29(12-31)5-6-32-18/h7-9,12,18H,4-6,10-11H2,1-3H3,(H,26,27,28)
• InChIKey: WIYMLQATHMUXFP-UHFFFAOYSA-N
• XLogP: 3.84
• TPSA: 79.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	471.46
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	1
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 2-[4-[ethyl-[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-(fluoromethoxy)-2-methylphenyl]morpholine-4-carbaldehyde?

The IUPAC name of 2-[4-[ethyl-[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-(fluoromethoxy)-2-methylphenyl]morpholine-4-carbaldehyde (CID 130384923) is 2-[4-[ethyl-[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-(fluoromethoxy)-2-methylphenyl]morpholine-4-carbaldehyde.

What is the SMILES notation for 2-[4-[ethyl-[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-(fluoromethoxy)-2-methylphenyl]morpholine-4-carbaldehyde?

The canonical SMILES for 2-[4-[ethyl-[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-(fluoromethoxy)-2-methylphenyl]morpholine-4-carbaldehyde is CCN(c1ncc(C(F)(F)F)c(NC)n1)c1cc(C)c(C2CN(C=O)CCO2)cc1OCF.

What is the InChIKey of 2-[4-[ethyl-[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-(fluoromethoxy)-2-methylphenyl]morpholine-4-carbaldehyde?

The InChIKey is WIYMLQATHMUXFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F4N5O3/c1-4-30(20-27-9-15(21(23,24)25)19(26-3)28-20)16-7-13(2)14(8-17(16)33-11-22)18-10-29(12-31)5-6-32-18/h7-9,12,18H,4-6,10-11H2,1-3H3,(H,26,27,28).

What are the key properties of 2-[4-[ethyl-[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-(fluoromethoxy)-2-methylphenyl]morpholine-4-carbaldehyde?

2-[4-[ethyl-[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-(fluoromethoxy)-2-methylphenyl]morpholine-4-carbaldehyde has a molecular weight of 471.46 g/mol, XLogP of 3.84, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[ethyl-[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-(fluoromethoxy)-2-methylphenyl]morpholine-4-carbaldehyde is sourced from PubChem (CID 130384923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).