[2-[2-(4-fluoroanilino)-5,6-dimethylpyrimidin-4-yl]-1-methyl-3,4-dihydro-1H-isoquinolin-7-yl] cyclobutanecarboxylate

C27H29FN4O2 — CID 18315785

About [2-[2-(4-fluoroanilino)-5,6-dimethylpyrimidin-4-yl]-1-methyl-3,4-dihydro-1H-isoquinolin-7-yl] cyclobutanecarboxylate

[2-[2-(4-fluoroanilino)-5,6-dimethylpyrimidin-4-yl]-1-methyl-3,4-dihydro-1H-isoquinolin-7-yl] cyclobutanecarboxylate (PubChem CID 18315785) has the molecular formula C27H29FN4O2 and a molecular weight of 460.55 g/mol. Its IUPAC name is [2-[2-(4-fluoroanilino)-5,6-dimethylpyrimidin-4-yl]-1-methyl-3,4-dihydro-1H-isoquinolin-7-yl] cyclobutanecarboxylate.

Molecular Properties

• Compound Name: [2-[2-(4-fluoroanilino)-5,6-dimethylpyrimidin-4-yl]-1-methyl-3,4-dihydro-1H-isoquinolin-7-yl] cyclobutanecarboxylate
• PubChem CID: 18315785
• Molecular Formula: C27H29FN4O2
• Molecular Weight: 460.55 g/mol
• Exact Mass: 460.23
• IUPAC Name: [2-[2-(4-fluoroanilino)-5,6-dimethylpyrimidin-4-yl]-1-methyl-3,4-dihydro-1H-isoquinolin-7-yl] cyclobutanecarboxylate
• SMILES: Cc1nc(Nc2ccc(F)cc2)nc(N2CCc3ccc(OC(=O)C4CCC4)cc3C2C)c1C
• InChI: InChI=1S/C27H29FN4O2/c1-16-17(2)29-27(30-22-10-8-21(28)9-11-22)31-25(16)32-14-13-19-7-12-23(15-24(19)18(32)3)34-26(33)20-5-4-6-20/h7-12,15,18,20H,4-6,13-14H2,1-3H3,(H,29,30,31)
• InChIKey: IDNNEADECDRTMW-UHFFFAOYSA-N
• XLogP: 5.81
• TPSA: 67.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.55
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[2-(4-fluoroanilino)-5,6-dimethylpyrimidin-4-yl]-1-methyl-3,4-dihydro-1H-isoquinolin-7-yl] cyclobutanecarboxylate?

The IUPAC name of [2-[2-(4-fluoroanilino)-5,6-dimethylpyrimidin-4-yl]-1-methyl-3,4-dihydro-1H-isoquinolin-7-yl] cyclobutanecarboxylate (CID 18315785) is [2-[2-(4-fluoroanilino)-5,6-dimethylpyrimidin-4-yl]-1-methyl-3,4-dihydro-1H-isoquinolin-7-yl] cyclobutanecarboxylate.

What is the SMILES notation for [2-[2-(4-fluoroanilino)-5,6-dimethylpyrimidin-4-yl]-1-methyl-3,4-dihydro-1H-isoquinolin-7-yl] cyclobutanecarboxylate?

The canonical SMILES for [2-[2-(4-fluoroanilino)-5,6-dimethylpyrimidin-4-yl]-1-methyl-3,4-dihydro-1H-isoquinolin-7-yl] cyclobutanecarboxylate is Cc1nc(Nc2ccc(F)cc2)nc(N2CCc3ccc(OC(=O)C4CCC4)cc3C2C)c1C.

What is the InChIKey of [2-[2-(4-fluoroanilino)-5,6-dimethylpyrimidin-4-yl]-1-methyl-3,4-dihydro-1H-isoquinolin-7-yl] cyclobutanecarboxylate?

The InChIKey is IDNNEADECDRTMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN4O2/c1-16-17(2)29-27(30-22-10-8-21(28)9-11-22)31-25(16)32-14-13-19-7-12-23(15-24(19)18(32)3)34-26(33)20-5-4-6-20/h7-12,15,18,20H,4-6,13-14H2,1-3H3,(H,29,30,31).

What are the key properties of [2-[2-(4-fluoroanilino)-5,6-dimethylpyrimidin-4-yl]-1-methyl-3,4-dihydro-1H-isoquinolin-7-yl] cyclobutanecarboxylate?

[2-[2-(4-fluoroanilino)-5,6-dimethylpyrimidin-4-yl]-1-methyl-3,4-dihydro-1H-isoquinolin-7-yl] cyclobutanecarboxylate has a molecular weight of 460.55 g/mol, XLogP of 5.81, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[2-(4-fluoroanilino)-5,6-dimethylpyrimidin-4-yl]-1-methyl-3,4-dihydro-1H-isoquinolin-7-yl] cyclobutanecarboxylate is sourced from PubChem (CID 18315785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).