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

C33H35FN4O2 — CID 18315676

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

[2-[2-(4-fluoroanilino)-5,6-dimethylpyrimidin-4-yl]-1-methyl-3,4-dihydro-1H-isoquinolin-6-yl] 4-tert-butylbenzoate (PubChem CID 18315676) has the molecular formula C33H35FN4O2 and a molecular weight of 538.67 g/mol. Its IUPAC name is [2-[2-(4-fluoroanilino)-5,6-dimethylpyrimidin-4-yl]-1-methyl-3,4-dihydro-1H-isoquinolin-6-yl] 4-tert-butylbenzoate.

Molecular Properties

• Compound Name: [2-[2-(4-fluoroanilino)-5,6-dimethylpyrimidin-4-yl]-1-methyl-3,4-dihydro-1H-isoquinolin-6-yl] 4-tert-butylbenzoate
• PubChem CID: 18315676
• Molecular Formula: C33H35FN4O2
• Molecular Weight: 538.67 g/mol
• Exact Mass: 538.27
• IUPAC Name: [2-[2-(4-fluoroanilino)-5,6-dimethylpyrimidin-4-yl]-1-methyl-3,4-dihydro-1H-isoquinolin-6-yl] 4-tert-butylbenzoate
• SMILES: Cc1nc(Nc2ccc(F)cc2)nc(N2CCc3cc(OC(=O)c4ccc(C(C)(C)C)cc4)ccc3C2C)c1C
• InChI: InChI=1S/C33H35FN4O2/c1-20-21(2)35-32(36-27-13-11-26(34)12-14-27)37-30(20)38-18-17-24-19-28(15-16-29(24)22(38)3)40-31(39)23-7-9-25(10-8-23)33(4,5)6/h7-16,19,22H,17-18H2,1-6H3,(H,35,36,37)
• InChIKey: WJQGMXFNVJFELI-UHFFFAOYSA-N
• XLogP: 7.62
• TPSA: 67.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.67
LogP ≤ 5	7.62
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-6-yl] 4-tert-butylbenzoate?

The IUPAC name of [2-[2-(4-fluoroanilino)-5,6-dimethylpyrimidin-4-yl]-1-methyl-3,4-dihydro-1H-isoquinolin-6-yl] 4-tert-butylbenzoate (CID 18315676) is [2-[2-(4-fluoroanilino)-5,6-dimethylpyrimidin-4-yl]-1-methyl-3,4-dihydro-1H-isoquinolin-6-yl] 4-tert-butylbenzoate.

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

The canonical SMILES for [2-[2-(4-fluoroanilino)-5,6-dimethylpyrimidin-4-yl]-1-methyl-3,4-dihydro-1H-isoquinolin-6-yl] 4-tert-butylbenzoate is Cc1nc(Nc2ccc(F)cc2)nc(N2CCc3cc(OC(=O)c4ccc(C(C)(C)C)cc4)ccc3C2C)c1C.

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

The InChIKey is WJQGMXFNVJFELI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35FN4O2/c1-20-21(2)35-32(36-27-13-11-26(34)12-14-27)37-30(20)38-18-17-24-19-28(15-16-29(24)22(38)3)40-31(39)23-7-9-25(10-8-23)33(4,5)6/h7-16,19,22H,17-18H2,1-6H3,(H,35,36,37).

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

[2-[2-(4-fluoroanilino)-5,6-dimethylpyrimidin-4-yl]-1-methyl-3,4-dihydro-1H-isoquinolin-6-yl] 4-tert-butylbenzoate has a molecular weight of 538.67 g/mol, XLogP of 7.62, 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-6-yl] 4-tert-butylbenzoate is sourced from PubChem (CID 18315676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).