1-phenyl-2-[[6-[5-(trifluoromethyl)-1-benzothiophen-2-yl]pyrimidin-4-yl]amino]ethanol

C21H16F3N3OS — CID 70963328

IUPAC1-phenyl-2-[[6-[5-(trifluoromethyl)-1-benzothiophen-2-yl]pyrimidin-4-yl]amino]ethanol
SMILESOC(CNc1cc(-c2cc3cc(C(F)(F)F)ccc3s2)ncn1)c1ccccc1
InChIInChI=1S/C21H16F3N3OS/c22-21(23,24)15-6-7-18-14(8-15)9-19(29-18)16-10-20(27-12-26-16)25-11-17(28)13-4-2-1-3-5-13/h1-10,12,17,28H,11H2,(H,25,26,27)
InChIKeyVEYIUINDLIHTIJ-UHFFFAOYSA-N
MW415.44 g/mol
LogP5.52
Rot. Bonds5

About 1-phenyl-2-[[6-[5-(trifluoromethyl)-1-benzothiophen-2-yl]pyrimidin-4-yl]amino]ethanol

1-phenyl-2-[[6-[5-(trifluoromethyl)-1-benzothiophen-2-yl]pyrimidin-4-yl]amino]ethanol (PubChem CID 70963328) has the molecular formula C21H16F3N3OS and a molecular weight of 415.44 g/mol. Its IUPAC name is 1-phenyl-2-[[6-[5-(trifluoromethyl)-1-benzothiophen-2-yl]pyrimidin-4-yl]amino]ethanol.

Molecular Properties

Compound Name1-phenyl-2-[[6-[5-(trifluoromethyl)-1-benzothiophen-2-yl]pyrimidin-4-yl]amino]ethanol
PubChem CID70963328
Molecular FormulaC21H16F3N3OS
Molecular Weight415.44 g/mol
Exact Mass415.10
IUPAC Name1-phenyl-2-[[6-[5-(trifluoromethyl)-1-benzothiophen-2-yl]pyrimidin-4-yl]amino]ethanol
SMILESOC(CNc1cc(-c2cc3cc(C(F)(F)F)ccc3s2)ncn1)c1ccccc1
InChIInChI=1S/C21H16F3N3OS/c22-21(23,24)15-6-7-18-14(8-15)9-19(29-18)16-10-20(27-12-26-16)25-11-17(28)13-4-2-1-3-5-13/h1-10,12,17,28H,11H2,(H,25,26,27)
InChIKeyVEYIUINDLIHTIJ-UHFFFAOYSA-N
XLogP5.52
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.44
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-Phenyl-2-(thieno[2,3-d]pyrimidin-4-ylamino)ethanol
CID 3894843
(1R)-1-phenyl-2-[[6-[4-(trifluoromethylsulfanyl)phenyl]pyrimidin-4-yl]amino]ethanol
CID 44204722
2-[[2-[3-(2-Methyl-1,3-thiazol-4-yl)anilino]pyrimidin-4-yl]amino]-1-[3-(trifluoromethyl)phenyl]ethanol
CID 44530273
2-[[6-(4-Methylsulfanylphenyl)pyrimidin-4-yl]amino]-1-phenylethanol
CID 57918525
(1R)-2-[[6-(4-ethylsulfanylphenyl)pyrimidin-4-yl]amino]-1-phenylethanol
CID 57918602
(2S)-2-phenyl-2-[(6-phenylthieno[2,3-d]pyrimidin-4-yl)amino]ethanol
CID 59322699
1-Phenyl-2-[[6-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]ethanol
CID 70963358
[4-(4-Anilinothieno[2,3-d]pyrimidin-6-yl)phenyl]methanol
CID 127024859
(2S)-2-[[6-[3-(hydroxymethyl)phenyl]thieno[2,3-d]pyrimidin-4-yl]amino]-2-phenylethanol
CID 127024865
[3-fluoro-4-[4-[[(1R)-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-6-yl]phenyl]methanol
CID 127027086
2-[4-[[6-(1-Benzothiophen-2-yl)pyrimidin-4-yl]amino]phenyl]ethanol
CID 172438545
2-[5-(4-Aminothieno[2,3-d]pyrimidin-6-yl)-4-phenylimidazol-1-yl]-1-[3-(trifluoromethyl)phenyl]ethanol
CID 17965787

Frequently Asked Questions

What is the IUPAC name of 1-phenyl-2-[[6-[5-(trifluoromethyl)-1-benzothiophen-2-yl]pyrimidin-4-yl]amino]ethanol?
The IUPAC name of 1-phenyl-2-[[6-[5-(trifluoromethyl)-1-benzothiophen-2-yl]pyrimidin-4-yl]amino]ethanol (CID 70963328) is 1-phenyl-2-[[6-[5-(trifluoromethyl)-1-benzothiophen-2-yl]pyrimidin-4-yl]amino]ethanol.
What is the SMILES notation for 1-phenyl-2-[[6-[5-(trifluoromethyl)-1-benzothiophen-2-yl]pyrimidin-4-yl]amino]ethanol?
The canonical SMILES for 1-phenyl-2-[[6-[5-(trifluoromethyl)-1-benzothiophen-2-yl]pyrimidin-4-yl]amino]ethanol is OC(CNc1cc(-c2cc3cc(C(F)(F)F)ccc3s2)ncn1)c1ccccc1.
What is the InChIKey of 1-phenyl-2-[[6-[5-(trifluoromethyl)-1-benzothiophen-2-yl]pyrimidin-4-yl]amino]ethanol?
The InChIKey is VEYIUINDLIHTIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3N3OS/c22-21(23,24)15-6-7-18-14(8-15)9-19(29-18)16-10-20(27-12-26-16)25-11-17(28)13-4-2-1-3-5-13/h1-10,12,17,28H,11H2,(H,25,26,27).
What are the key properties of 1-phenyl-2-[[6-[5-(trifluoromethyl)-1-benzothiophen-2-yl]pyrimidin-4-yl]amino]ethanol?
1-phenyl-2-[[6-[5-(trifluoromethyl)-1-benzothiophen-2-yl]pyrimidin-4-yl]amino]ethanol has a molecular weight of 415.44 g/mol, XLogP of 5.52, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-2-[[6-[5-(trifluoromethyl)-1-benzothiophen-2-yl]pyrimidin-4-yl]amino]ethanol is sourced from PubChem (CID 70963328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).