methyl 4-(2,2-difluorobutoxy)-6-ethenylpyrimidine-5-carboxylate;methyl 4-(2,2-difluorobutoxy)-6-formylpyrimidine-5-carboxylate

C23H26F4N4O7 — CID 157310300

About methyl 4-(2,2-difluorobutoxy)-6-ethenylpyrimidine-5-carboxylate;methyl 4-(2,2-difluorobutoxy)-6-formylpyrimidine-5-carboxylate

methyl 4-(2,2-difluorobutoxy)-6-ethenylpyrimidine-5-carboxylate;methyl 4-(2,2-difluorobutoxy)-6-formylpyrimidine-5-carboxylate (PubChem CID 157310300) has the molecular formula C23H26F4N4O7 and a molecular weight of 546.47 g/mol. Its IUPAC name is methyl 4-(2,2-difluorobutoxy)-6-ethenylpyrimidine-5-carboxylate;methyl 4-(2,2-difluorobutoxy)-6-formylpyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: methyl 4-(2,2-difluorobutoxy)-6-ethenylpyrimidine-5-carboxylate;methyl 4-(2,2-difluorobutoxy)-6-formylpyrimidine-5-carboxylate
• PubChem CID: 157310300
• Molecular Formula: C23H26F4N4O7
• Molecular Weight: 546.47 g/mol
• Exact Mass: 546.17
• IUPAC Name: methyl 4-(2,2-difluorobutoxy)-6-ethenylpyrimidine-5-carboxylate;methyl 4-(2,2-difluorobutoxy)-6-formylpyrimidine-5-carboxylate
• SMILES: C=Cc1ncnc(OCC(F)(F)CC)c1C(=O)OC.CCC(F)(F)COc1ncnc(C=O)c1C(=O)OC
• InChI: InChI=1S/C12H14F2N2O3.C11H12F2N2O4/c1-4-8-9(11(17)18-3)10(16-7-15-8)19-6-12(13,14)5-2;1-3-11(12,13)5-19-9-8(10(17)18-2)7(4-16)14-6-15-9/h4,7H,1,5-6H2,2-3H3;4,6H,3,5H2,1-2H3
• InChIKey: BCYRHGJHANSIEI-UHFFFAOYSA-N
• XLogP: 3.83
• TPSA: 139.69 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.47
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2,2-difluorobutoxy)-6-ethenylpyrimidine-5-carboxylate;methyl 4-(2,2-difluorobutoxy)-6-formylpyrimidine-5-carboxylate?

The IUPAC name of methyl 4-(2,2-difluorobutoxy)-6-ethenylpyrimidine-5-carboxylate;methyl 4-(2,2-difluorobutoxy)-6-formylpyrimidine-5-carboxylate (CID 157310300) is methyl 4-(2,2-difluorobutoxy)-6-ethenylpyrimidine-5-carboxylate;methyl 4-(2,2-difluorobutoxy)-6-formylpyrimidine-5-carboxylate.

What is the SMILES notation for methyl 4-(2,2-difluorobutoxy)-6-ethenylpyrimidine-5-carboxylate;methyl 4-(2,2-difluorobutoxy)-6-formylpyrimidine-5-carboxylate?

The canonical SMILES for methyl 4-(2,2-difluorobutoxy)-6-ethenylpyrimidine-5-carboxylate;methyl 4-(2,2-difluorobutoxy)-6-formylpyrimidine-5-carboxylate is C=Cc1ncnc(OCC(F)(F)CC)c1C(=O)OC.CCC(F)(F)COc1ncnc(C=O)c1C(=O)OC.

What is the InChIKey of methyl 4-(2,2-difluorobutoxy)-6-ethenylpyrimidine-5-carboxylate;methyl 4-(2,2-difluorobutoxy)-6-formylpyrimidine-5-carboxylate?

The InChIKey is BCYRHGJHANSIEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2N2O3.C11H12F2N2O4/c1-4-8-9(11(17)18-3)10(16-7-15-8)19-6-12(13,14)5-2;1-3-11(12,13)5-19-9-8(10(17)18-2)7(4-16)14-6-15-9/h4,7H,1,5-6H2,2-3H3;4,6H,3,5H2,1-2H3.

What are the key properties of methyl 4-(2,2-difluorobutoxy)-6-ethenylpyrimidine-5-carboxylate;methyl 4-(2,2-difluorobutoxy)-6-formylpyrimidine-5-carboxylate?

methyl 4-(2,2-difluorobutoxy)-6-ethenylpyrimidine-5-carboxylate;methyl 4-(2,2-difluorobutoxy)-6-formylpyrimidine-5-carboxylate has a molecular weight of 546.47 g/mol, XLogP of 3.83, 12 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-(2,2-difluorobutoxy)-6-ethenylpyrimidine-5-carboxylate;methyl 4-(2,2-difluorobutoxy)-6-formylpyrimidine-5-carboxylate is sourced from PubChem (CID 157310300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).