4-but-2-ynoxy-6-(3,3-dimethylpyrrolidin-1-yl)-5-fluoropyrimidine;[cyano-(3-phenoxyphenyl)methyl] 2,2,3,3-tetramethylcyclopropane-1-carboxylate

C36H41FN4O4 — CID 11700046

About 4-but-2-ynoxy-6-(3,3-dimethylpyrrolidin-1-yl)-5-fluoropyrimidine;[cyano-(3-phenoxyphenyl)methyl] 2,2,3,3-tetramethylcyclopropane-1-carboxylate

4-but-2-ynoxy-6-(3,3-dimethylpyrrolidin-1-yl)-5-fluoropyrimidine;[cyano-(3-phenoxyphenyl)methyl] 2,2,3,3-tetramethylcyclopropane-1-carboxylate (PubChem CID 11700046) has the molecular formula C36H41FN4O4 and a molecular weight of 612.75 g/mol. Its IUPAC name is 4-but-2-ynoxy-6-(3,3-dimethylpyrrolidin-1-yl)-5-fluoropyrimidine;[cyano-(3-phenoxyphenyl)methyl] 2,2,3,3-tetramethylcyclopropane-1-carboxylate.

Molecular Properties

• Compound Name: 4-but-2-ynoxy-6-(3,3-dimethylpyrrolidin-1-yl)-5-fluoropyrimidine;[cyano-(3-phenoxyphenyl)methyl] 2,2,3,3-tetramethylcyclopropane-1-carboxylate
• PubChem CID: 11700046
• Molecular Formula: C36H41FN4O4
• Molecular Weight: 612.75 g/mol
• Exact Mass: 612.31
• IUPAC Name: 4-but-2-ynoxy-6-(3,3-dimethylpyrrolidin-1-yl)-5-fluoropyrimidine;[cyano-(3-phenoxyphenyl)methyl] 2,2,3,3-tetramethylcyclopropane-1-carboxylate
• SMILES: CC#CCOc1ncnc(N2CCC(C)(C)C2)c1F.CC1(C)C(C(=O)OC(C#N)c2cccc(Oc3ccccc3)c2)C1(C)C
• InChI: InChI=1S/C22H23NO3.C14H18FN3O/c1-21(2)19(22(21,3)4)20(24)26-18(14-23)15-9-8-12-17(13-15)25-16-10-6-5-7-11-16;1-4-5-8-19-13-11(15)12(16-10-17-13)18-7-6-14(2,3)9-18/h5-13,18-19H,1-4H3;10H,6-9H2,1-3H3
• InChIKey: DJUNJSCNCDNWQB-UHFFFAOYSA-N
• XLogP: 7.52
• TPSA: 97.57 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.75
LogP ≤ 5	7.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-but-2-ynoxy-6-(3,3-dimethylpyrrolidin-1-yl)-5-fluoropyrimidine;[cyano-(3-phenoxyphenyl)methyl] 2,2,3,3-tetramethylcyclopropane-1-carboxylate?

The IUPAC name of 4-but-2-ynoxy-6-(3,3-dimethylpyrrolidin-1-yl)-5-fluoropyrimidine;[cyano-(3-phenoxyphenyl)methyl] 2,2,3,3-tetramethylcyclopropane-1-carboxylate (CID 11700046) is 4-but-2-ynoxy-6-(3,3-dimethylpyrrolidin-1-yl)-5-fluoropyrimidine;[cyano-(3-phenoxyphenyl)methyl] 2,2,3,3-tetramethylcyclopropane-1-carboxylate.

What is the SMILES notation for 4-but-2-ynoxy-6-(3,3-dimethylpyrrolidin-1-yl)-5-fluoropyrimidine;[cyano-(3-phenoxyphenyl)methyl] 2,2,3,3-tetramethylcyclopropane-1-carboxylate?

The canonical SMILES for 4-but-2-ynoxy-6-(3,3-dimethylpyrrolidin-1-yl)-5-fluoropyrimidine;[cyano-(3-phenoxyphenyl)methyl] 2,2,3,3-tetramethylcyclopropane-1-carboxylate is CC#CCOc1ncnc(N2CCC(C)(C)C2)c1F.CC1(C)C(C(=O)OC(C#N)c2cccc(Oc3ccccc3)c2)C1(C)C.

What is the InChIKey of 4-but-2-ynoxy-6-(3,3-dimethylpyrrolidin-1-yl)-5-fluoropyrimidine;[cyano-(3-phenoxyphenyl)methyl] 2,2,3,3-tetramethylcyclopropane-1-carboxylate?

The InChIKey is DJUNJSCNCDNWQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO3.C14H18FN3O/c1-21(2)19(22(21,3)4)20(24)26-18(14-23)15-9-8-12-17(13-15)25-16-10-6-5-7-11-16;1-4-5-8-19-13-11(15)12(16-10-17-13)18-7-6-14(2,3)9-18/h5-13,18-19H,1-4H3;10H,6-9H2,1-3H3.

What are the key properties of 4-but-2-ynoxy-6-(3,3-dimethylpyrrolidin-1-yl)-5-fluoropyrimidine;[cyano-(3-phenoxyphenyl)methyl] 2,2,3,3-tetramethylcyclopropane-1-carboxylate?

4-but-2-ynoxy-6-(3,3-dimethylpyrrolidin-1-yl)-5-fluoropyrimidine;[cyano-(3-phenoxyphenyl)methyl] 2,2,3,3-tetramethylcyclopropane-1-carboxylate has a molecular weight of 612.75 g/mol, XLogP of 7.52, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-but-2-ynoxy-6-(3,3-dimethylpyrrolidin-1-yl)-5-fluoropyrimidine;[cyano-(3-phenoxyphenyl)methyl] 2,2,3,3-tetramethylcyclopropane-1-carboxylate is sourced from PubChem (CID 11700046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).