6-hydroxy-1-(4-methoxyphenyl)-5-(2-piperazin-1-ylethyliminomethyl)pyrimidine-2,4-dione
Formula:C18H23N5O4
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
6-hydroxy-1-(4-methoxyphenyl)-5-(2-piperazin-1-ylethyliminomethyl)pyrimidine-2,4-dione is a drug-like molecule.
| MolName | 6-hydroxy-1-(4-methoxyphenyl)-5-(2-piperazin-1-ylethyliminomethyl)pyrimidine-2,4-dione |
| MolecularFormula | C18H23N5O4 |
| Smiles | COc(cc1)ccc1N(C(O)=C(/C=N/CCN1CCNCC1)C(N1)=O)C1=O |
| InChI | InChI=1S/C18H23N5O4/c1-27-14-4-2-13(3-5-14)23-17(25)15(16(24)21-18(23)26)12-20-8-11-22-9-6-19-7-10-22/h2-5,12,19,25H,6-11H2,1H3,(H,21,24,26) |
| InChIK | WMFPKHCXCDUMDJ-UHFFFAOYSA-N |
| TotalMolweight | 373.412 |
| Molweight | 373.412 |
| MonoisotopicMass | 373.175005 |
| CLogP | -0.2201 |
| CLogS | -2.986 |
| H Acceptors | 9 |
| H Donors | 3 |
| TotalSurfaceArea | 284.13 |
| Relative PSA | 0.31926 |
| PolarSurfaceArea | 106.5 |
| Druglikeness | 7.1686 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | low |
| Nasty Functions | polar activated DB; twice activated DB; imine/hydrazone of aldehyde |
| Shape Index | 0.62963 |
| Fragments | 1 |
| Non HAtoms | 27 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 6 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 11 |
| Symmetricatoms | 4 |
| Amides | 2 |
| Amines | 2 |
| AlkylAmines | 2 |
| BasicNitrogens | 3 |
| StereoCon |
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1 - 6-hydroxy-1-(4-methoxyphenyl)-5-(2-piperazin-1-ylethyliminomethyl)pyrimidine-2,4-dione | 2 - 6-hydroxy-1-(4-methoxyphenyl)-5-(2-piperazin-1-ylethyliminomethyl)pyrimidine-2,4-dione
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