2-[5-(fluoromethoxy)-2-methyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrrolidine-1-carbaldehyde

C19H21F4N5O2 — CID 130384892

About 2-[5-(fluoromethoxy)-2-methyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrrolidine-1-carbaldehyde

2-[5-(fluoromethoxy)-2-methyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrrolidine-1-carbaldehyde (PubChem CID 130384892) has the molecular formula C19H21F4N5O2 and a molecular weight of 427.40 g/mol. Its IUPAC name is 2-[5-(fluoromethoxy)-2-methyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrrolidine-1-carbaldehyde.

Molecular Properties

• Compound Name: 2-[5-(fluoromethoxy)-2-methyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrrolidine-1-carbaldehyde
• PubChem CID: 130384892
• Molecular Formula: C19H21F4N5O2
• Molecular Weight: 427.40 g/mol
• Exact Mass: 427.16
• IUPAC Name: 2-[5-(fluoromethoxy)-2-methyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrrolidine-1-carbaldehyde
• SMILES: CNc1nc(Nc2cc(C)c(C3CCCN3C=O)cc2OCF)ncc1C(F)(F)F
• InChI: InChI=1S/C19H21F4N5O2/c1-11-6-14(26-18-25-8-13(19(21,22)23)17(24-2)27-18)16(30-9-20)7-12(11)15-4-3-5-28(15)10-29/h6-8,10,15H,3-5,9H2,1-2H3,(H2,24,25,26,27)
• InChIKey: JVKPAKRSPBSLEV-UHFFFAOYSA-N
• XLogP: 4.19
• TPSA: 79.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	427.40
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[5-(fluoromethoxy)-2-methyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrrolidine-1-carbaldehyde?

The IUPAC name of 2-[5-(fluoromethoxy)-2-methyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrrolidine-1-carbaldehyde (CID 130384892) is 2-[5-(fluoromethoxy)-2-methyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrrolidine-1-carbaldehyde.

What is the SMILES notation for 2-[5-(fluoromethoxy)-2-methyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrrolidine-1-carbaldehyde?

The canonical SMILES for 2-[5-(fluoromethoxy)-2-methyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrrolidine-1-carbaldehyde is CNc1nc(Nc2cc(C)c(C3CCCN3C=O)cc2OCF)ncc1C(F)(F)F.

What is the InChIKey of 2-[5-(fluoromethoxy)-2-methyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrrolidine-1-carbaldehyde?

The InChIKey is JVKPAKRSPBSLEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F4N5O2/c1-11-6-14(26-18-25-8-13(19(21,22)23)17(24-2)27-18)16(30-9-20)7-12(11)15-4-3-5-28(15)10-29/h6-8,10,15H,3-5,9H2,1-2H3,(H2,24,25,26,27).

What are the key properties of 2-[5-(fluoromethoxy)-2-methyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrrolidine-1-carbaldehyde?

2-[5-(fluoromethoxy)-2-methyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrrolidine-1-carbaldehyde has a molecular weight of 427.40 g/mol, XLogP of 4.19, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-(fluoromethoxy)-2-methyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrrolidine-1-carbaldehyde is sourced from PubChem (CID 130384892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).