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

C29H34FN5O4 — CID 18315652

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

[2-[2-(4-fluoroanilino)-5,6-dimethylpyrimidin-4-yl]-1-methyl-3,4-dihydro-1H-isoquinolin-7-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate (PubChem CID 18315652) has the molecular formula C29H34FN5O4 and a molecular weight of 535.62 g/mol. Its IUPAC name is [2-[2-(4-fluoroanilino)-5,6-dimethylpyrimidin-4-yl]-1-methyl-3,4-dihydro-1H-isoquinolin-7-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate.

Molecular Properties

• Compound Name: [2-[2-(4-fluoroanilino)-5,6-dimethylpyrimidin-4-yl]-1-methyl-3,4-dihydro-1H-isoquinolin-7-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
• PubChem CID: 18315652
• Molecular Formula: C29H34FN5O4
• Molecular Weight: 535.62 g/mol
• Exact Mass: 535.26
• IUPAC Name: [2-[2-(4-fluoroanilino)-5,6-dimethylpyrimidin-4-yl]-1-methyl-3,4-dihydro-1H-isoquinolin-7-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
• SMILES: Cc1nc(Nc2ccc(F)cc2)nc(N2CCc3ccc(OC(=O)CNC(=O)OC(C)(C)C)cc3C2C)c1C
• InChI: InChI=1S/C29H34FN5O4/c1-17-18(2)32-27(33-22-10-8-21(30)9-11-22)34-26(17)35-14-13-20-7-12-23(15-24(20)19(35)3)38-25(36)16-31-28(37)39-29(4,5)6/h7-12,15,19H,13-14,16H2,1-6H3,(H,31,37)(H,32,33,34)
• InChIKey: RXTZJHRFTRTELV-UHFFFAOYSA-N
• XLogP: 5.53
• TPSA: 105.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.62
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?

The IUPAC name of [2-[2-(4-fluoroanilino)-5,6-dimethylpyrimidin-4-yl]-1-methyl-3,4-dihydro-1H-isoquinolin-7-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate (CID 18315652) is [2-[2-(4-fluoroanilino)-5,6-dimethylpyrimidin-4-yl]-1-methyl-3,4-dihydro-1H-isoquinolin-7-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate.

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

The canonical SMILES for [2-[2-(4-fluoroanilino)-5,6-dimethylpyrimidin-4-yl]-1-methyl-3,4-dihydro-1H-isoquinolin-7-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate is Cc1nc(Nc2ccc(F)cc2)nc(N2CCc3ccc(OC(=O)CNC(=O)OC(C)(C)C)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] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?

The InChIKey is RXTZJHRFTRTELV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34FN5O4/c1-17-18(2)32-27(33-22-10-8-21(30)9-11-22)34-26(17)35-14-13-20-7-12-23(15-24(20)19(35)3)38-25(36)16-31-28(37)39-29(4,5)6/h7-12,15,19H,13-14,16H2,1-6H3,(H,31,37)(H,32,33,34).

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

[2-[2-(4-fluoroanilino)-5,6-dimethylpyrimidin-4-yl]-1-methyl-3,4-dihydro-1H-isoquinolin-7-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate has a molecular weight of 535.62 g/mol, XLogP of 5.53, 6 rotatable bonds, 2 hydrogen bond donors, and 8 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] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate is sourced from PubChem (CID 18315652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).