N,N-bis(2-chloroethyl)-4-[(E)-2-pyrimidin-4-ylethenyl]aniline
Formula:C16H17N3Cl2
Mutagenic:high
Tumorigenic:high
Reproductive Effective:high
N,N-bis(2-chloroethyl)-4-[(E)-2-pyrimidin-4-ylethenyl]aniline is a drug-like molecule.
| MolName | N,N-bis(2-chloroethyl)-4-[(E)-2-pyrimidin-4-ylethenyl]aniline |
| MolecularFormula | C16H17N3Cl2 |
| Smiles | ClCCN(CCCl)c1ccc(/C=C/c2ncncc2)cc1 |
| InChI | InChI=1S/C16H17Cl2N3/c17-8-11-21(12-9-18)16-5-2-14(3-6-16)1-4-15-7-10-19-13-20-15/h1-7,10,13H,8-9,11-12H2 |
| InChIK | PMPAHJKNTIDFHW-UHFFFAOYSA-N |
| TotalMolweight | 322.238 |
| Molweight | 322.238 |
| MonoisotopicMass | 321.079951 |
| CLogP | 3.525 |
| CLogS | -4.21 |
| H Acceptors | 3 |
| TotalSurfaceArea | 253.22 |
| Relative PSA | 0.10066 |
| PolarSurfaceArea | 29.02 |
| Druglikeness | 3.6962 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.66667 |
| Fragments | 1 |
| Non HAtoms | 21 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 7 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 4 |
| Symmetricatoms | 5 |
| Amines | 1 |
| Aromatic Amines | 1 |
| Aromatic Nitrogens | 2 |
| StereoCon |
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