6-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]phenanthridine

C19H12F3N3S — CID 18226481

IUPAC6-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]phenanthridine
SMILESFC(F)(F)c1ccnc(SCc2nc3ccccc3c3ccccc23)n1
InChIInChI=1S/C19H12F3N3S/c20-19(21,22)17-9-10-23-18(25-17)26-11-16-14-7-2-1-5-12(14)13-6-3-4-8-15(13)24-16/h1-10H,11H2
InChIKeyQCGRHAXVIDKJLA-UHFFFAOYSA-N
MW371.39 g/mol
LogP5.49
Rot. Bonds3

About 6-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]phenanthridine

6-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]phenanthridine (PubChem CID 18226481) has the molecular formula C19H12F3N3S and a molecular weight of 371.39 g/mol. Its IUPAC name is 6-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]phenanthridine.

Molecular Properties

Compound Name6-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]phenanthridine
PubChem CID18226481
Molecular FormulaC19H12F3N3S
Molecular Weight371.39 g/mol
Exact Mass371.07
IUPAC Name6-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]phenanthridine
SMILESFC(F)(F)c1ccnc(SCc2nc3ccccc3c3ccccc23)n1
InChIInChI=1S/C19H12F3N3S/c20-19(21,22)17-9-10-23-18(25-17)26-11-16-14-7-2-1-5-12(14)13-6-3-4-8-15(13)24-16/h1-10H,11H2
InChIKeyQCGRHAXVIDKJLA-UHFFFAOYSA-N
XLogP5.49
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.39
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

6-fluoro-8-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]quinoline
CID 47025957
5-phenyl-3-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-1,2,4-oxadiazole
CID 86917946
N-benzyl-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
CID 18158484
methyl 2-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]benzoate
CID 2809296
2-ethyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-1,3,4-oxadiazole
CID 47143091
2-[(5-bromo-2-fluorophenyl)methylsulfanyl]-4-(trifluoromethyl)pyrimidine
CID 60593655
4-methyl-1-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 18158553
2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
CID 18158479
N-(2-cyanoethyl)-N-phenyl-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
CID 55520984
2-(2,4-dimethylphenyl)-4-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-1,3-oxazole
CID 24675633
2-[(1-propyltetrazol-5-yl)methylsulfanyl]-4-(trifluoromethyl)pyrimidine
CID 47143055
6-[(1-methyltetrazol-5-yl)sulfanylmethyl]phenanthridine
CID 23965795

Frequently Asked Questions

What is the IUPAC name of 6-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]phenanthridine?
The IUPAC name of 6-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]phenanthridine (CID 18226481) is 6-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]phenanthridine.
What is the SMILES notation for 6-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]phenanthridine?
The canonical SMILES for 6-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]phenanthridine is FC(F)(F)c1ccnc(SCc2nc3ccccc3c3ccccc23)n1.
What is the InChIKey of 6-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]phenanthridine?
The InChIKey is QCGRHAXVIDKJLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12F3N3S/c20-19(21,22)17-9-10-23-18(25-17)26-11-16-14-7-2-1-5-12(14)13-6-3-4-8-15(13)24-16/h1-10H,11H2.
What are the key properties of 6-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]phenanthridine?
6-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]phenanthridine has a molecular weight of 371.39 g/mol, XLogP of 5.49, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]phenanthridine is sourced from PubChem (CID 18226481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).