About 1-O-ethyl 4-O-[[2-(4-fluoroanilino)-5-methyl-6-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]methyl] butanedioate
1-O-ethyl 4-O-[[2-(4-fluoroanilino)-5-methyl-6-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]methyl] butanedioate (PubChem CID 18315667) has the molecular formula C28H31FN4O4
and a molecular weight of 506.58 g/mol. Its IUPAC name is 1-O-ethyl 4-O-[[2-(4-fluoroanilino)-5-methyl-6-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]methyl] butanedioate.
Molecular Properties
| Compound Name | 1-O-ethyl 4-O-[[2-(4-fluoroanilino)-5-methyl-6-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]methyl] butanedioate |
|---|
| PubChem CID | 18315667 |
|---|
| Molecular Formula | C28H31FN4O4 |
|---|
| Molecular Weight | 506.58 g/mol |
|---|
| Exact Mass | 506.23 |
|---|
| IUPAC Name | 1-O-ethyl 4-O-[[2-(4-fluoroanilino)-5-methyl-6-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]methyl] butanedioate |
|---|
| SMILES | CCOC(=O)CCC(=O)OCc1nc(Nc2ccc(F)cc2)nc(N2CCc3ccccc3C2C)c1C |
|---|
| InChI | InChI=1S/C28H31FN4O4/c1-4-36-25(34)13-14-26(35)37-17-24-18(2)27(32-28(31-24)30-22-11-9-21(29)10-12-22)33-16-15-20-7-5-6-8-23(20)19(33)3/h5-12,19H,4,13-17H2,1-3H3,(H,30,31,32) |
|---|
| InChIKey | OQSQWUHAKPOFAG-UHFFFAOYSA-N |
|---|
| XLogP | 5.18 |
|---|
| TPSA | 93.65 Ų |
|---|
| H-Bond Donors | 1 |
|---|
| H-Bond Acceptors | 8 |
|---|
| Rotatable Bonds | 9 |
|---|
| Heavy Atoms | 37 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 506.58 |
| LogP ≤ 5 | 5.18 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
Analyze 1-O-ethyl 4-O-[[2-(4-fluoroanilino)-5-methyl-6-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]methyl] butanedioate with MolForge
Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.
Launch Full Analysis
Frequently Asked Questions
What is the IUPAC name of 1-O-ethyl 4-O-[[2-(4-fluoroanilino)-5-methyl-6-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]methyl] butanedioate?
The IUPAC name of 1-O-ethyl 4-O-[[2-(4-fluoroanilino)-5-methyl-6-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]methyl] butanedioate (CID 18315667) is 1-O-ethyl 4-O-[[2-(4-fluoroanilino)-5-methyl-6-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]methyl] butanedioate.
What is the SMILES notation for 1-O-ethyl 4-O-[[2-(4-fluoroanilino)-5-methyl-6-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]methyl] butanedioate?
The canonical SMILES for 1-O-ethyl 4-O-[[2-(4-fluoroanilino)-5-methyl-6-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]methyl] butanedioate is CCOC(=O)CCC(=O)OCc1nc(Nc2ccc(F)cc2)nc(N2CCc3ccccc3C2C)c1C.
What is the InChIKey of 1-O-ethyl 4-O-[[2-(4-fluoroanilino)-5-methyl-6-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]methyl] butanedioate?
The InChIKey is OQSQWUHAKPOFAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN4O4/c1-4-36-25(34)13-14-26(35)37-17-24-18(2)27(32-28(31-24)30-22-11-9-21(29)10-12-22)33-16-15-20-7-5-6-8-23(20)19(33)3/h5-12,19H,4,13-17H2,1-3H3,(H,30,31,32).
What are the key properties of 1-O-ethyl 4-O-[[2-(4-fluoroanilino)-5-methyl-6-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]methyl] butanedioate?
1-O-ethyl 4-O-[[2-(4-fluoroanilino)-5-methyl-6-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]methyl] butanedioate has a molecular weight of 506.58 g/mol, XLogP of 5.18, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 4-O-[[2-(4-fluoroanilino)-5-methyl-6-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]methyl] butanedioate is sourced from PubChem (CID 18315667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).