About [3-[2-[[2-(dimethylamino)-4-(3-fluorophenyl)pyrimidine-5-carbonyl]-methylamino]-1-hydroxyethyl]phenyl] 2,2-dimethylpropanoate
[3-[2-[[2-(dimethylamino)-4-(3-fluorophenyl)pyrimidine-5-carbonyl]-methylamino]-1-hydroxyethyl]phenyl] 2,2-dimethylpropanoate (PubChem CID 11443313) has the molecular formula C27H31FN4O4
and a molecular weight of 494.57 g/mol. Its IUPAC name is [3-[2-[[2-(dimethylamino)-4-(3-fluorophenyl)pyrimidine-5-carbonyl]-methylamino]-1-hydroxyethyl]phenyl] 2,2-dimethylpropanoate.
Molecular Properties
| Compound Name | [3-[2-[[2-(dimethylamino)-4-(3-fluorophenyl)pyrimidine-5-carbonyl]-methylamino]-1-hydroxyethyl]phenyl] 2,2-dimethylpropanoate |
|---|
| PubChem CID | 11443313 |
|---|
| Molecular Formula | C27H31FN4O4 |
|---|
| Molecular Weight | 494.57 g/mol |
|---|
| Exact Mass | 494.23 |
|---|
| IUPAC Name | [3-[2-[[2-(dimethylamino)-4-(3-fluorophenyl)pyrimidine-5-carbonyl]-methylamino]-1-hydroxyethyl]phenyl] 2,2-dimethylpropanoate |
|---|
| SMILES | CN(CC(O)c1cccc(OC(=O)C(C)(C)C)c1)C(=O)c1cnc(N(C)C)nc1-c1cccc(F)c1 |
|---|
| InChI | InChI=1S/C27H31FN4O4/c1-27(2,3)25(35)36-20-12-8-9-17(14-20)22(33)16-32(6)24(34)21-15-29-26(31(4)5)30-23(21)18-10-7-11-19(28)13-18/h7-15,22,33H,16H2,1-6H3 |
|---|
| InChIKey | AMVNWZZQEVQCIH-UHFFFAOYSA-N |
|---|
| XLogP | 4.11 |
|---|
| TPSA | 95.86 Ų |
|---|
| H-Bond Donors | 1 |
|---|
| H-Bond Acceptors | 7 |
|---|
| Rotatable Bonds | 7 |
|---|
| Heavy Atoms | 36 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 494.57 |
| LogP ≤ 5 | 4.11 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'phenol_ester', 'substructure': 'N/A'} |
|---|
Analyze [3-[2-[[2-(dimethylamino)-4-(3-fluorophenyl)pyrimidine-5-carbonyl]-methylamino]-1-hydroxyethyl]phenyl] 2,2-dimethylpropanoate 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 [3-[2-[[2-(dimethylamino)-4-(3-fluorophenyl)pyrimidine-5-carbonyl]-methylamino]-1-hydroxyethyl]phenyl] 2,2-dimethylpropanoate?
The IUPAC name of [3-[2-[[2-(dimethylamino)-4-(3-fluorophenyl)pyrimidine-5-carbonyl]-methylamino]-1-hydroxyethyl]phenyl] 2,2-dimethylpropanoate (CID 11443313) is [3-[2-[[2-(dimethylamino)-4-(3-fluorophenyl)pyrimidine-5-carbonyl]-methylamino]-1-hydroxyethyl]phenyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [3-[2-[[2-(dimethylamino)-4-(3-fluorophenyl)pyrimidine-5-carbonyl]-methylamino]-1-hydroxyethyl]phenyl] 2,2-dimethylpropanoate?
The canonical SMILES for [3-[2-[[2-(dimethylamino)-4-(3-fluorophenyl)pyrimidine-5-carbonyl]-methylamino]-1-hydroxyethyl]phenyl] 2,2-dimethylpropanoate is CN(CC(O)c1cccc(OC(=O)C(C)(C)C)c1)C(=O)c1cnc(N(C)C)nc1-c1cccc(F)c1.
What is the InChIKey of [3-[2-[[2-(dimethylamino)-4-(3-fluorophenyl)pyrimidine-5-carbonyl]-methylamino]-1-hydroxyethyl]phenyl] 2,2-dimethylpropanoate?
The InChIKey is AMVNWZZQEVQCIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN4O4/c1-27(2,3)25(35)36-20-12-8-9-17(14-20)22(33)16-32(6)24(34)21-15-29-26(31(4)5)30-23(21)18-10-7-11-19(28)13-18/h7-15,22,33H,16H2,1-6H3.
What are the key properties of [3-[2-[[2-(dimethylamino)-4-(3-fluorophenyl)pyrimidine-5-carbonyl]-methylamino]-1-hydroxyethyl]phenyl] 2,2-dimethylpropanoate?
[3-[2-[[2-(dimethylamino)-4-(3-fluorophenyl)pyrimidine-5-carbonyl]-methylamino]-1-hydroxyethyl]phenyl] 2,2-dimethylpropanoate has a molecular weight of 494.57 g/mol, XLogP of 4.11, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-[[2-(dimethylamino)-4-(3-fluorophenyl)pyrimidine-5-carbonyl]-methylamino]-1-hydroxyethyl]phenyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 11443313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).