2-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]sulfanyl-4-[(E)-2-phenylethenyl]pyrimidine
Formula:C18H11N3ClF3S
Mutagenic:none
Tumorigenic:high
Reproductive Effective:low
2-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]sulfanyl-4-[(E)-2-phenylethenyl]pyrimidine is a drug-like molecule.
| MolName | 2-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]sulfanyl-4-[(E)-2-phenylethenyl]pyrimidine |
| MolecularFormula | C18H11N3ClF3S |
| Smiles | FC(c(cn1)cc(Cl)c1Sc1nc(/C=C/c2ccccc2)ccn1)(F)F |
| InChI | InChI=1S/C18H11ClF3N3S/c19-15-10-13(18(20,21)22)11-24-16(15)26-17-23-9-8-14(25-17)7-6-12-4-2-1-3-5-12/h1-11H |
| InChIK | GJPNNFLXDAVWPV-UHFFFAOYSA-N |
| TotalMolweight | 393.819 |
| Molweight | 393.819 |
| MonoisotopicMass | 393.031428 |
| CLogP | 4.9714 |
| CLogS | -4.809 |
| H Acceptors | 3 |
| TotalSurfaceArea | 277.93 |
| Relative PSA | 0.18134 |
| PolarSurfaceArea | 63.97 |
| Druglikeness | -7.8412 |
| Mutagenic | none |
| Tumorigenic | high |
| Reproductive Effective | low |
| Irritant | high |
| Nasty Functions | |
| Shape Index | 0.61538 |
| Fragments | 1 |
| Non HAtoms | 26 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 2 |
| Symmetricatoms | 4 |
| Aromatic Nitrogens | 3 |
| StereoCon |
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1 - 2-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]sulfanyl-4-[(E)-2-phenylethenyl]pyrimidine | 2 - 2-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]sulfanyl-4-[(E)-2-phenylethenyl]pyrimidine
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