2-[[6-[3-fluoro-4-(trifluoromethyl)phenyl]-2-methylsulfanylpyrimidin-4-yl]amino]-1-phenylethanol

C20H17F4N3OS — CID 70963322

IUPAC2-[[6-[3-fluoro-4-(trifluoromethyl)phenyl]-2-methylsulfanylpyrimidin-4-yl]amino]-1-phenylethanol
SMILESCSc1nc(NCC(O)c2ccccc2)cc(-c2ccc(C(F)(F)F)c(F)c2)n1
InChIInChI=1S/C20H17F4N3OS/c1-29-19-26-16(13-7-8-14(15(21)9-13)20(22,23)24)10-18(27-19)25-11-17(28)12-5-3-2-4-6-12/h2-10,17,28H,11H2,1H3,(H,25,26,27)
InChIKeyOUQPSWVDEALPCA-UHFFFAOYSA-N
MW423.44 g/mol
LogP5.17
Rot. Bonds6

About 2-[[6-[3-fluoro-4-(trifluoromethyl)phenyl]-2-methylsulfanylpyrimidin-4-yl]amino]-1-phenylethanol

2-[[6-[3-fluoro-4-(trifluoromethyl)phenyl]-2-methylsulfanylpyrimidin-4-yl]amino]-1-phenylethanol (PubChem CID 70963322) has the molecular formula C20H17F4N3OS and a molecular weight of 423.44 g/mol. Its IUPAC name is 2-[[6-[3-fluoro-4-(trifluoromethyl)phenyl]-2-methylsulfanylpyrimidin-4-yl]amino]-1-phenylethanol.

Molecular Properties

Compound Name2-[[6-[3-fluoro-4-(trifluoromethyl)phenyl]-2-methylsulfanylpyrimidin-4-yl]amino]-1-phenylethanol
PubChem CID70963322
Molecular FormulaC20H17F4N3OS
Molecular Weight423.44 g/mol
Exact Mass423.10
IUPAC Name2-[[6-[3-fluoro-4-(trifluoromethyl)phenyl]-2-methylsulfanylpyrimidin-4-yl]amino]-1-phenylethanol
SMILESCSc1nc(NCC(O)c2ccccc2)cc(-c2ccc(C(F)(F)F)c(F)c2)n1
InChIInChI=1S/C20H17F4N3OS/c1-29-19-26-16(13-7-8-14(15(21)9-13)20(22,23)24)10-18(27-19)25-11-17(28)12-5-3-2-4-6-12/h2-10,17,28H,11H2,1H3,(H,25,26,27)
InChIKeyOUQPSWVDEALPCA-UHFFFAOYSA-N
XLogP5.17
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.44
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-[3-fluoro-4-(trifluoromethyl)phenyl]-2-methylsulfanylpyrimidin-4-yl]amino]-1-phenylethanol?
The IUPAC name of 2-[[6-[3-fluoro-4-(trifluoromethyl)phenyl]-2-methylsulfanylpyrimidin-4-yl]amino]-1-phenylethanol (CID 70963322) is 2-[[6-[3-fluoro-4-(trifluoromethyl)phenyl]-2-methylsulfanylpyrimidin-4-yl]amino]-1-phenylethanol.
What is the SMILES notation for 2-[[6-[3-fluoro-4-(trifluoromethyl)phenyl]-2-methylsulfanylpyrimidin-4-yl]amino]-1-phenylethanol?
The canonical SMILES for 2-[[6-[3-fluoro-4-(trifluoromethyl)phenyl]-2-methylsulfanylpyrimidin-4-yl]amino]-1-phenylethanol is CSc1nc(NCC(O)c2ccccc2)cc(-c2ccc(C(F)(F)F)c(F)c2)n1.
What is the InChIKey of 2-[[6-[3-fluoro-4-(trifluoromethyl)phenyl]-2-methylsulfanylpyrimidin-4-yl]amino]-1-phenylethanol?
The InChIKey is OUQPSWVDEALPCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F4N3OS/c1-29-19-26-16(13-7-8-14(15(21)9-13)20(22,23)24)10-18(27-19)25-11-17(28)12-5-3-2-4-6-12/h2-10,17,28H,11H2,1H3,(H,25,26,27).
What are the key properties of 2-[[6-[3-fluoro-4-(trifluoromethyl)phenyl]-2-methylsulfanylpyrimidin-4-yl]amino]-1-phenylethanol?
2-[[6-[3-fluoro-4-(trifluoromethyl)phenyl]-2-methylsulfanylpyrimidin-4-yl]amino]-1-phenylethanol has a molecular weight of 423.44 g/mol, XLogP of 5.17, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[3-fluoro-4-(trifluoromethyl)phenyl]-2-methylsulfanylpyrimidin-4-yl]amino]-1-phenylethanol is sourced from PubChem (CID 70963322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).