2-fluoro-5-methoxy-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzaldehyde

C22H16F4N4O4 — CID 167227161

About 2-fluoro-5-methoxy-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzaldehyde

2-fluoro-5-methoxy-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzaldehyde (PubChem CID 167227161) has the molecular formula C22H16F4N4O4 and a molecular weight of 476.39 g/mol. Its IUPAC name is 2-fluoro-5-methoxy-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzaldehyde.

Molecular Properties

• Compound Name: 2-fluoro-5-methoxy-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzaldehyde
• PubChem CID: 167227161
• Molecular Formula: C22H16F4N4O4
• Molecular Weight: 476.39 g/mol
• Exact Mass: 476.11
• IUPAC Name: 2-fluoro-5-methoxy-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzaldehyde
• SMILES: COc1cc(C=O)c(F)cc1Nc1ncc(C(F)(F)F)c(Oc2cccc3c2C(=O)N(C)C3)n1
• InChI: InChI=1S/C22H16F4N4O4/c1-30-9-11-4-3-5-16(18(11)20(30)32)34-19-13(22(24,25)26)8-27-21(29-19)28-15-7-14(23)12(10-31)6-17(15)33-2/h3-8,10H,9H2,1-2H3,(H,27,28,29)
• InChIKey: OYWRJCAAOBKSQL-UHFFFAOYSA-N
• XLogP: 4.58
• TPSA: 93.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.39
LogP ≤ 5	4.58
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-fluoro-5-methoxy-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzaldehyde?

The IUPAC name of 2-fluoro-5-methoxy-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzaldehyde (CID 167227161) is 2-fluoro-5-methoxy-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzaldehyde.

What is the SMILES notation for 2-fluoro-5-methoxy-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzaldehyde?

The canonical SMILES for 2-fluoro-5-methoxy-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzaldehyde is COc1cc(C=O)c(F)cc1Nc1ncc(C(F)(F)F)c(Oc2cccc3c2C(=O)N(C)C3)n1.

What is the InChIKey of 2-fluoro-5-methoxy-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzaldehyde?

The InChIKey is OYWRJCAAOBKSQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F4N4O4/c1-30-9-11-4-3-5-16(18(11)20(30)32)34-19-13(22(24,25)26)8-27-21(29-19)28-15-7-14(23)12(10-31)6-17(15)33-2/h3-8,10H,9H2,1-2H3,(H,27,28,29).

What are the key properties of 2-fluoro-5-methoxy-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzaldehyde?

2-fluoro-5-methoxy-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzaldehyde has a molecular weight of 476.39 g/mol, XLogP of 4.58, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-fluoro-5-methoxy-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzaldehyde is sourced from PubChem (CID 167227161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).