methyl 2-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]pyrimidine-5-carboxylate

C21H23F3N4O4 — CID 58688762

About methyl 2-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]pyrimidine-5-carboxylate

methyl 2-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]pyrimidine-5-carboxylate (PubChem CID 58688762) has the molecular formula C21H23F3N4O4 and a molecular weight of 452.43 g/mol. Its IUPAC name is methyl 2-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]pyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]pyrimidine-5-carboxylate
• PubChem CID: 58688762
• Molecular Formula: C21H23F3N4O4
• Molecular Weight: 452.43 g/mol
• Exact Mass: 452.17
• IUPAC Name: methyl 2-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]pyrimidine-5-carboxylate
• SMILES: CCCc1c(OCCCN(C)c2ncc(C(=O)OC)cn2)ccc2c(C(F)(F)F)noc12
• InChI: InChI=1S/C21H23F3N4O4/c1-4-6-14-16(8-7-15-17(14)32-27-18(15)21(22,23)24)31-10-5-9-28(2)20-25-11-13(12-26-20)19(29)30-3/h7-8,11-12H,4-6,9-10H2,1-3H3
• InChIKey: RGCICDRWZHNFOW-UHFFFAOYSA-N
• XLogP: 4.28
• TPSA: 90.58 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	452.43
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]pyrimidine-5-carboxylate?

The IUPAC name of methyl 2-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]pyrimidine-5-carboxylate (CID 58688762) is methyl 2-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]pyrimidine-5-carboxylate.

What is the SMILES notation for methyl 2-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]pyrimidine-5-carboxylate?

The canonical SMILES for methyl 2-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]pyrimidine-5-carboxylate is CCCc1c(OCCCN(C)c2ncc(C(=O)OC)cn2)ccc2c(C(F)(F)F)noc12.

What is the InChIKey of methyl 2-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]pyrimidine-5-carboxylate?

The InChIKey is RGCICDRWZHNFOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N4O4/c1-4-6-14-16(8-7-15-17(14)32-27-18(15)21(22,23)24)31-10-5-9-28(2)20-25-11-13(12-26-20)19(29)30-3/h7-8,11-12H,4-6,9-10H2,1-3H3.

What are the key properties of methyl 2-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]pyrimidine-5-carboxylate?

methyl 2-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]pyrimidine-5-carboxylate has a molecular weight of 452.43 g/mol, XLogP of 4.28, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]pyrimidine-5-carboxylate is sourced from PubChem (CID 58688762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).