N-[(Z)-[3-[2-(4-chlorophenyl)sulfanylethoxy]phenyl]methylideneamino]-2,6-dipyrrolidin-1-ylpyrimidin-4-amine
Formula:C27H31N6OClS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
N-[(Z)-[3-[2-(4-chlorophenyl)sulfanylethoxy]phenyl]methylideneamino]-2,6-dipyrrolidin-1-ylpyrimidin-4-amine is not a drug-like molecule.
| MolName | N-[(Z)-[3-[2-(4-chlorophenyl)sulfanylethoxy]phenyl]methylideneamino]-2,6-dipyrrolidin-1-ylpyrimidin-4-amine |
| MolecularFormula | C27H31N6OClS |
| Smiles | Clc(cc1)ccc1SCCOc1cc(/C=N\Nc2nc(N3CCCC3)nc(N3CCCC3)c2)ccc1 |
| InChI | InChI=1S/C27H31ClN6OS/c28-22-8-10-24(11-9-22)36-17-16-35-23-7-5-6-21(18-23)20-29-32-25-19-26(33-12-1-2-13-33)31-27(30-25)34-14-3-4-15-34/h5-11,18-20H,1-4,12-17H2,(H,30,31,32) |
| InChIK | PLCVVBIHOYUUGF-UHFFFAOYSA-N |
| TotalMolweight | 523.103 |
| Molweight | 523.103 |
| MonoisotopicMass | 522.196856 |
| CLogP | 7.9309 |
| CLogS | -7.676 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 400.63 |
| Relative PSA | 0.19844 |
| PolarSurfaceArea | 91.18 |
| Druglikeness | 3.984 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde |
| Shape Index | 0.58333 |
| Fragments | 1 |
| Non HAtoms | 36 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 10 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 12 |
| Symmetricatoms | 6 |
| Aromatic Nitrogens | 2 |
| BasicNitrogens | 2 |
| StereoCon |
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1 - N-[(Z)-[3-[2-(4-chlorophenyl)sulfanylethoxy]phenyl]methylideneamino]-2,6-dipyrrolidin-1-ylpyrimidin-4-amine | 2 - N-[(Z)-[3-[2-(4-chlorophenyl)sulfanylethoxy]phenyl]methylideneamino]-2,6-dipyrrolidin-1-ylpyrimidin-4-amine
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