About 2-[1-[[6-amino-5-(3-hydroxybenzenecarboximidoyl)pyrimidin-4-yl]amino]ethyl]-6-fluoro-3-(3-fluorophenyl)chromen-4-one
2-[1-[[6-amino-5-(3-hydroxybenzenecarboximidoyl)pyrimidin-4-yl]amino]ethyl]-6-fluoro-3-(3-fluorophenyl)chromen-4-one (PubChem CID 130217107) has the molecular formula C28H21F2N5O3
and a molecular weight of 513.50 g/mol. Its IUPAC name is 2-[1-[[6-amino-5-(3-hydroxybenzenecarboximidoyl)pyrimidin-4-yl]amino]ethyl]-6-fluoro-3-(3-fluorophenyl)chromen-4-one.
Molecular Properties
| Compound Name | 2-[1-[[6-amino-5-(3-hydroxybenzenecarboximidoyl)pyrimidin-4-yl]amino]ethyl]-6-fluoro-3-(3-fluorophenyl)chromen-4-one |
|---|
| PubChem CID | 130217107 |
|---|
| Molecular Formula | C28H21F2N5O3 |
|---|
| Molecular Weight | 513.50 g/mol |
|---|
| Exact Mass | 513.16 |
|---|
| IUPAC Name | 2-[1-[[6-amino-5-(3-hydroxybenzenecarboximidoyl)pyrimidin-4-yl]amino]ethyl]-6-fluoro-3-(3-fluorophenyl)chromen-4-one |
|---|
| SMILES | [H]/N=C(\c1cccc(O)c1)c1c(N)ncnc1NC(C)c1oc2ccc(F)cc2c(=O)c1-c1cccc(F)c1 |
|---|
| InChI | InChI=1S/C28H21F2N5O3/c1-14(35-28-23(27(32)33-13-34-28)24(31)16-5-3-7-19(36)11-16)26-22(15-4-2-6-17(29)10-15)25(37)20-12-18(30)8-9-21(20)38-26/h2-14,31,36H,1H3,(H3,32,33,34,35)/b31-24+ |
|---|
| InChIKey | IPKJCLOKEYUYPX-QFMPWRQOSA-N |
|---|
| XLogP | 5.41 |
|---|
| TPSA | 138.12 Ų |
|---|
| H-Bond Donors | 4 |
|---|
| H-Bond Acceptors | 8 |
|---|
| Rotatable Bonds | 6 |
|---|
| Heavy Atoms | 38 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 513.50 |
| LogP ≤ 5 | 5.41 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'} |
|---|
Analyze 2-[1-[[6-amino-5-(3-hydroxybenzenecarboximidoyl)pyrimidin-4-yl]amino]ethyl]-6-fluoro-3-(3-fluorophenyl)chromen-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-[1-[[6-amino-5-(3-hydroxybenzenecarboximidoyl)pyrimidin-4-yl]amino]ethyl]-6-fluoro-3-(3-fluorophenyl)chromen-4-one?
The IUPAC name of 2-[1-[[6-amino-5-(3-hydroxybenzenecarboximidoyl)pyrimidin-4-yl]amino]ethyl]-6-fluoro-3-(3-fluorophenyl)chromen-4-one (CID 130217107) is 2-[1-[[6-amino-5-(3-hydroxybenzenecarboximidoyl)pyrimidin-4-yl]amino]ethyl]-6-fluoro-3-(3-fluorophenyl)chromen-4-one.
What is the SMILES notation for 2-[1-[[6-amino-5-(3-hydroxybenzenecarboximidoyl)pyrimidin-4-yl]amino]ethyl]-6-fluoro-3-(3-fluorophenyl)chromen-4-one?
The canonical SMILES for 2-[1-[[6-amino-5-(3-hydroxybenzenecarboximidoyl)pyrimidin-4-yl]amino]ethyl]-6-fluoro-3-(3-fluorophenyl)chromen-4-one is [H]/N=C(\c1cccc(O)c1)c1c(N)ncnc1NC(C)c1oc2ccc(F)cc2c(=O)c1-c1cccc(F)c1.
What is the InChIKey of 2-[1-[[6-amino-5-(3-hydroxybenzenecarboximidoyl)pyrimidin-4-yl]amino]ethyl]-6-fluoro-3-(3-fluorophenyl)chromen-4-one?
The InChIKey is IPKJCLOKEYUYPX-QFMPWRQOSA-N. The full InChI is InChI=1S/C28H21F2N5O3/c1-14(35-28-23(27(32)33-13-34-28)24(31)16-5-3-7-19(36)11-16)26-22(15-4-2-6-17(29)10-15)25(37)20-12-18(30)8-9-21(20)38-26/h2-14,31,36H,1H3,(H3,32,33,34,35)/b31-24+.
What are the key properties of 2-[1-[[6-amino-5-(3-hydroxybenzenecarboximidoyl)pyrimidin-4-yl]amino]ethyl]-6-fluoro-3-(3-fluorophenyl)chromen-4-one?
2-[1-[[6-amino-5-(3-hydroxybenzenecarboximidoyl)pyrimidin-4-yl]amino]ethyl]-6-fluoro-3-(3-fluorophenyl)chromen-4-one has a molecular weight of 513.50 g/mol, XLogP of 5.41, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[6-amino-5-(3-hydroxybenzenecarboximidoyl)pyrimidin-4-yl]amino]ethyl]-6-fluoro-3-(3-fluorophenyl)chromen-4-one is sourced from PubChem (CID 130217107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).