About 2-amino-3-[1-[3-fluoro-5-[[1-(3-fluorophenyl)ethylamino]-hydroxymethyl]phenyl]ethyl]-6-methyl-6-propan-2-yl-5H-pyrimidin-4-one
2-amino-3-[1-[3-fluoro-5-[[1-(3-fluorophenyl)ethylamino]-hydroxymethyl]phenyl]ethyl]-6-methyl-6-propan-2-yl-5H-pyrimidin-4-one (PubChem CID 123197341) has the molecular formula C25H32F2N4O2
and a molecular weight of 458.55 g/mol. Its IUPAC name is 2-amino-3-[1-[3-fluoro-5-[[1-(3-fluorophenyl)ethylamino]-hydroxymethyl]phenyl]ethyl]-6-methyl-6-propan-2-yl-5H-pyrimidin-4-one.
Molecular Properties
| Compound Name | 2-amino-3-[1-[3-fluoro-5-[[1-(3-fluorophenyl)ethylamino]-hydroxymethyl]phenyl]ethyl]-6-methyl-6-propan-2-yl-5H-pyrimidin-4-one |
|---|
| PubChem CID | 123197341 |
|---|
| Molecular Formula | C25H32F2N4O2 |
|---|
| Molecular Weight | 458.55 g/mol |
|---|
| Exact Mass | 458.25 |
|---|
| IUPAC Name | 2-amino-3-[1-[3-fluoro-5-[[1-(3-fluorophenyl)ethylamino]-hydroxymethyl]phenyl]ethyl]-6-methyl-6-propan-2-yl-5H-pyrimidin-4-one |
|---|
| SMILES | CC(NC(O)c1cc(F)cc(C(C)N2C(=O)CC(C)(C(C)C)N=C2N)c1)c1cccc(F)c1 |
|---|
| InChI | InChI=1S/C25H32F2N4O2/c1-14(2)25(5)13-22(32)31(24(28)30-25)16(4)18-9-19(12-21(27)11-18)23(33)29-15(3)17-7-6-8-20(26)10-17/h6-12,14-16,23,29,33H,13H2,1-5H3,(H2,28,30) |
|---|
| InChIKey | PWDUKGMCNLUKAR-UHFFFAOYSA-N |
|---|
| XLogP | 4.33 |
|---|
| TPSA | 90.95 Ų |
|---|
| H-Bond Donors | 3 |
|---|
| H-Bond Acceptors | 5 |
|---|
| Rotatable Bonds | 7 |
|---|
| Heavy Atoms | 33 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 458.55 |
| LogP ≤ 5 | 4.33 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'} |
|---|
Analyze 2-amino-3-[1-[3-fluoro-5-[[1-(3-fluorophenyl)ethylamino]-hydroxymethyl]phenyl]ethyl]-6-methyl-6-propan-2-yl-5H-pyrimidin-4-one 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 2-amino-3-[1-[3-fluoro-5-[[1-(3-fluorophenyl)ethylamino]-hydroxymethyl]phenyl]ethyl]-6-methyl-6-propan-2-yl-5H-pyrimidin-4-one?
The IUPAC name of 2-amino-3-[1-[3-fluoro-5-[[1-(3-fluorophenyl)ethylamino]-hydroxymethyl]phenyl]ethyl]-6-methyl-6-propan-2-yl-5H-pyrimidin-4-one (CID 123197341) is 2-amino-3-[1-[3-fluoro-5-[[1-(3-fluorophenyl)ethylamino]-hydroxymethyl]phenyl]ethyl]-6-methyl-6-propan-2-yl-5H-pyrimidin-4-one.
What is the SMILES notation for 2-amino-3-[1-[3-fluoro-5-[[1-(3-fluorophenyl)ethylamino]-hydroxymethyl]phenyl]ethyl]-6-methyl-6-propan-2-yl-5H-pyrimidin-4-one?
The canonical SMILES for 2-amino-3-[1-[3-fluoro-5-[[1-(3-fluorophenyl)ethylamino]-hydroxymethyl]phenyl]ethyl]-6-methyl-6-propan-2-yl-5H-pyrimidin-4-one is CC(NC(O)c1cc(F)cc(C(C)N2C(=O)CC(C)(C(C)C)N=C2N)c1)c1cccc(F)c1.
What is the InChIKey of 2-amino-3-[1-[3-fluoro-5-[[1-(3-fluorophenyl)ethylamino]-hydroxymethyl]phenyl]ethyl]-6-methyl-6-propan-2-yl-5H-pyrimidin-4-one?
The InChIKey is PWDUKGMCNLUKAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32F2N4O2/c1-14(2)25(5)13-22(32)31(24(28)30-25)16(4)18-9-19(12-21(27)11-18)23(33)29-15(3)17-7-6-8-20(26)10-17/h6-12,14-16,23,29,33H,13H2,1-5H3,(H2,28,30).
What are the key properties of 2-amino-3-[1-[3-fluoro-5-[[1-(3-fluorophenyl)ethylamino]-hydroxymethyl]phenyl]ethyl]-6-methyl-6-propan-2-yl-5H-pyrimidin-4-one?
2-amino-3-[1-[3-fluoro-5-[[1-(3-fluorophenyl)ethylamino]-hydroxymethyl]phenyl]ethyl]-6-methyl-6-propan-2-yl-5H-pyrimidin-4-one has a molecular weight of 458.55 g/mol, XLogP of 4.33, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[1-[3-fluoro-5-[[1-(3-fluorophenyl)ethylamino]-hydroxymethyl]phenyl]ethyl]-6-methyl-6-propan-2-yl-5H-pyrimidin-4-one is sourced from PubChem (CID 123197341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).