About 4-N-[(4-fluoro-3-methylphenyl)methyl]-6-N-[[4-(4-oxopiperidine-1-carbonyl)phenyl]methyl]pyrimidine-4,6-dicarboxamide
4-N-[(4-fluoro-3-methylphenyl)methyl]-6-N-[[4-(4-oxopiperidine-1-carbonyl)phenyl]methyl]pyrimidine-4,6-dicarboxamide (PubChem CID 10029066) has the molecular formula C27H26FN5O4
and a molecular weight of 503.53 g/mol. Its IUPAC name is 4-N-[(4-fluoro-3-methylphenyl)methyl]-6-N-[[4-(4-oxopiperidine-1-carbonyl)phenyl]methyl]pyrimidine-4,6-dicarboxamide.
Molecular Properties
| Compound Name | 4-N-[(4-fluoro-3-methylphenyl)methyl]-6-N-[[4-(4-oxopiperidine-1-carbonyl)phenyl]methyl]pyrimidine-4,6-dicarboxamide |
|---|
| PubChem CID | 10029066 |
|---|
| Molecular Formula | C27H26FN5O4 |
|---|
| Molecular Weight | 503.53 g/mol |
|---|
| Exact Mass | 503.20 |
|---|
| IUPAC Name | 4-N-[(4-fluoro-3-methylphenyl)methyl]-6-N-[[4-(4-oxopiperidine-1-carbonyl)phenyl]methyl]pyrimidine-4,6-dicarboxamide |
|---|
| SMILES | Cc1cc(CNC(=O)c2cc(C(=O)NCc3ccc(C(=O)N4CCC(=O)CC4)cc3)ncn2)ccc1F |
|---|
| InChI | InChI=1S/C27H26FN5O4/c1-17-12-19(4-7-22(17)28)15-30-26(36)24-13-23(31-16-32-24)25(35)29-14-18-2-5-20(6-3-18)27(37)33-10-8-21(34)9-11-33/h2-7,12-13,16H,8-11,14-15H2,1H3,(H,29,35)(H,30,36) |
|---|
| InChIKey | RMFKANGGEPBKDF-UHFFFAOYSA-N |
|---|
| XLogP | 2.59 |
|---|
| TPSA | 121.36 Ų |
|---|
| H-Bond Donors | 2 |
|---|
| H-Bond Acceptors | 6 |
|---|
| Rotatable Bonds | 7 |
|---|
| Heavy Atoms | 37 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 503.53 |
| LogP ≤ 5 | 2.59 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Analyze 4-N-[(4-fluoro-3-methylphenyl)methyl]-6-N-[[4-(4-oxopiperidine-1-carbonyl)phenyl]methyl]pyrimidine-4,6-dicarboxamide 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 4-N-[(4-fluoro-3-methylphenyl)methyl]-6-N-[[4-(4-oxopiperidine-1-carbonyl)phenyl]methyl]pyrimidine-4,6-dicarboxamide?
The IUPAC name of 4-N-[(4-fluoro-3-methylphenyl)methyl]-6-N-[[4-(4-oxopiperidine-1-carbonyl)phenyl]methyl]pyrimidine-4,6-dicarboxamide (CID 10029066) is 4-N-[(4-fluoro-3-methylphenyl)methyl]-6-N-[[4-(4-oxopiperidine-1-carbonyl)phenyl]methyl]pyrimidine-4,6-dicarboxamide.
What is the SMILES notation for 4-N-[(4-fluoro-3-methylphenyl)methyl]-6-N-[[4-(4-oxopiperidine-1-carbonyl)phenyl]methyl]pyrimidine-4,6-dicarboxamide?
The canonical SMILES for 4-N-[(4-fluoro-3-methylphenyl)methyl]-6-N-[[4-(4-oxopiperidine-1-carbonyl)phenyl]methyl]pyrimidine-4,6-dicarboxamide is Cc1cc(CNC(=O)c2cc(C(=O)NCc3ccc(C(=O)N4CCC(=O)CC4)cc3)ncn2)ccc1F.
What is the InChIKey of 4-N-[(4-fluoro-3-methylphenyl)methyl]-6-N-[[4-(4-oxopiperidine-1-carbonyl)phenyl]methyl]pyrimidine-4,6-dicarboxamide?
The InChIKey is RMFKANGGEPBKDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN5O4/c1-17-12-19(4-7-22(17)28)15-30-26(36)24-13-23(31-16-32-24)25(35)29-14-18-2-5-20(6-3-18)27(37)33-10-8-21(34)9-11-33/h2-7,12-13,16H,8-11,14-15H2,1H3,(H,29,35)(H,30,36).
What are the key properties of 4-N-[(4-fluoro-3-methylphenyl)methyl]-6-N-[[4-(4-oxopiperidine-1-carbonyl)phenyl]methyl]pyrimidine-4,6-dicarboxamide?
4-N-[(4-fluoro-3-methylphenyl)methyl]-6-N-[[4-(4-oxopiperidine-1-carbonyl)phenyl]methyl]pyrimidine-4,6-dicarboxamide has a molecular weight of 503.53 g/mol, XLogP of 2.59, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(4-fluoro-3-methylphenyl)methyl]-6-N-[[4-(4-oxopiperidine-1-carbonyl)phenyl]methyl]pyrimidine-4,6-dicarboxamide is sourced from PubChem (CID 10029066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).