About [6-[(3,4-dichlorophenyl)methyl]-2-(fluoromethyl)-5-methylpyrimidin-4-yl]-[4-[(3-fluorooxan-4-yl)amino]piperidin-1-yl]methanone
[6-[(3,4-dichlorophenyl)methyl]-2-(fluoromethyl)-5-methylpyrimidin-4-yl]-[4-[(3-fluorooxan-4-yl)amino]piperidin-1-yl]methanone (PubChem CID 149146291) has the molecular formula C24H28Cl2F2N4O2
and a molecular weight of 513.42 g/mol. Its IUPAC name is [6-[(3,4-dichlorophenyl)methyl]-2-(fluoromethyl)-5-methylpyrimidin-4-yl]-[4-[(3-fluorooxan-4-yl)amino]piperidin-1-yl]methanone.
Molecular Properties
| Compound Name | [6-[(3,4-dichlorophenyl)methyl]-2-(fluoromethyl)-5-methylpyrimidin-4-yl]-[4-[(3-fluorooxan-4-yl)amino]piperidin-1-yl]methanone |
|---|
| PubChem CID | 149146291 |
|---|
| Molecular Formula | C24H28Cl2F2N4O2 |
|---|
| Molecular Weight | 513.42 g/mol |
|---|
| Exact Mass | 512.16 |
|---|
| IUPAC Name | [6-[(3,4-dichlorophenyl)methyl]-2-(fluoromethyl)-5-methylpyrimidin-4-yl]-[4-[(3-fluorooxan-4-yl)amino]piperidin-1-yl]methanone |
|---|
| SMILES | Cc1c(Cc2ccc(Cl)c(Cl)c2)nc(CF)nc1C(=O)N1CCC(NC2CCOCC2F)CC1 |
|---|
| InChI | InChI=1S/C24H28Cl2F2N4O2/c1-14-21(11-15-2-3-17(25)18(26)10-15)30-22(12-27)31-23(14)24(33)32-7-4-16(5-8-32)29-20-6-9-34-13-19(20)28/h2-3,10,16,19-20,29H,4-9,11-13H2,1H3 |
|---|
| InChIKey | RKNUACVFRYTKPW-UHFFFAOYSA-N |
|---|
| XLogP | 4.47 |
|---|
| TPSA | 67.35 Ų |
|---|
| H-Bond Donors | 1 |
|---|
| H-Bond Acceptors | 5 |
|---|
| Rotatable Bonds | 6 |
|---|
| Heavy Atoms | 34 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 513.42 |
| LogP ≤ 5 | 4.47 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 5 |
Analyze [6-[(3,4-dichlorophenyl)methyl]-2-(fluoromethyl)-5-methylpyrimidin-4-yl]-[4-[(3-fluorooxan-4-yl)amino]piperidin-1-yl]methanone 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 [6-[(3,4-dichlorophenyl)methyl]-2-(fluoromethyl)-5-methylpyrimidin-4-yl]-[4-[(3-fluorooxan-4-yl)amino]piperidin-1-yl]methanone?
The IUPAC name of [6-[(3,4-dichlorophenyl)methyl]-2-(fluoromethyl)-5-methylpyrimidin-4-yl]-[4-[(3-fluorooxan-4-yl)amino]piperidin-1-yl]methanone (CID 149146291) is [6-[(3,4-dichlorophenyl)methyl]-2-(fluoromethyl)-5-methylpyrimidin-4-yl]-[4-[(3-fluorooxan-4-yl)amino]piperidin-1-yl]methanone.
What is the SMILES notation for [6-[(3,4-dichlorophenyl)methyl]-2-(fluoromethyl)-5-methylpyrimidin-4-yl]-[4-[(3-fluorooxan-4-yl)amino]piperidin-1-yl]methanone?
The canonical SMILES for [6-[(3,4-dichlorophenyl)methyl]-2-(fluoromethyl)-5-methylpyrimidin-4-yl]-[4-[(3-fluorooxan-4-yl)amino]piperidin-1-yl]methanone is Cc1c(Cc2ccc(Cl)c(Cl)c2)nc(CF)nc1C(=O)N1CCC(NC2CCOCC2F)CC1.
What is the InChIKey of [6-[(3,4-dichlorophenyl)methyl]-2-(fluoromethyl)-5-methylpyrimidin-4-yl]-[4-[(3-fluorooxan-4-yl)amino]piperidin-1-yl]methanone?
The InChIKey is RKNUACVFRYTKPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28Cl2F2N4O2/c1-14-21(11-15-2-3-17(25)18(26)10-15)30-22(12-27)31-23(14)24(33)32-7-4-16(5-8-32)29-20-6-9-34-13-19(20)28/h2-3,10,16,19-20,29H,4-9,11-13H2,1H3.
What are the key properties of [6-[(3,4-dichlorophenyl)methyl]-2-(fluoromethyl)-5-methylpyrimidin-4-yl]-[4-[(3-fluorooxan-4-yl)amino]piperidin-1-yl]methanone?
[6-[(3,4-dichlorophenyl)methyl]-2-(fluoromethyl)-5-methylpyrimidin-4-yl]-[4-[(3-fluorooxan-4-yl)amino]piperidin-1-yl]methanone has a molecular weight of 513.42 g/mol, XLogP of 4.47, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[(3,4-dichlorophenyl)methyl]-2-(fluoromethyl)-5-methylpyrimidin-4-yl]-[4-[(3-fluorooxan-4-yl)amino]piperidin-1-yl]methanone is sourced from PubChem (CID 149146291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).