2-[[6-[2,4-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-1-phenylethanol

C20H15F6N3O — CID 74950973

IUPAC2-[[6-[2,4-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-1-phenylethanol
SMILESOC(CNc1cc(-c2ccc(C(F)(F)F)cc2C(F)(F)F)ncn1)c1ccccc1
InChIInChI=1S/C20H15F6N3O/c21-19(22,23)13-6-7-14(15(8-13)20(24,25)26)16-9-18(29-11-28-16)27-10-17(30)12-4-2-1-3-5-12/h1-9,11,17,30H,10H2,(H,27,28,29)
InChIKeyCKILJOAJXGWPEI-UHFFFAOYSA-N
MW427.35 g/mol
LogP5.33
Rot. Bonds5

About 2-[[6-[2,4-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-1-phenylethanol

2-[[6-[2,4-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-1-phenylethanol (PubChem CID 74950973) has the molecular formula C20H15F6N3O and a molecular weight of 427.35 g/mol. Its IUPAC name is 2-[[6-[2,4-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-1-phenylethanol.

Molecular Properties

Compound Name2-[[6-[2,4-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-1-phenylethanol
PubChem CID74950973
Molecular FormulaC20H15F6N3O
Molecular Weight427.35 g/mol
Exact Mass427.11
IUPAC Name2-[[6-[2,4-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-1-phenylethanol
SMILESOC(CNc1cc(-c2ccc(C(F)(F)F)cc2C(F)(F)F)ncn1)c1ccccc1
InChIInChI=1S/C20H15F6N3O/c21-19(22,23)13-6-7-14(15(8-13)20(24,25)26)16-9-18(29-11-28-16)27-10-17(30)12-4-2-1-3-5-12/h1-9,11,17,30H,10H2,(H,27,28,29)
InChIKeyCKILJOAJXGWPEI-UHFFFAOYSA-N
XLogP5.33
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.35
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(1R)-2-[[6-(2,4-dimethylphenyl)pyrimidin-4-yl]amino]-1-phenylethanol
CID 143851560
2-[[6-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-1-[3-(trifluoromethyl)phenyl]ethanol;2,2,2-trifluoroacetic acid
CID 87647769
2-[[6-(3-fluoro-5-methylphenyl)pyrimidin-4-yl]amino]-1-phenylethanol
CID 163860499
2-fluoro-4-[6-[[(2R)-2-hydroxy-2-phenylethyl]amino]pyrimidin-4-yl]phenol
CID 143851546
2-[[6-(ethylamino)pyrimidin-4-yl]amino]-1-phenylethanol
CID 80779514
2-[[6-[4-(dimethylamino)phenyl]pyrimidin-4-yl]amino]-1-phenylethanol
CID 70963300
1-phenyl-2-[[6-(4-propan-2-ylsulfanylphenyl)pyrimidin-4-yl]amino]ethanol
CID 70963319
4-[6-[[(2S)-2-hydroxy-2-phenylethyl]amino]pyrimidin-4-yl]benzenesulfonamide
CID 68992001
2-[(6-methoxypyrimidin-4-yl)amino]-1-phenylethanol
CID 45242537
2-fluoro-4-[6-[[(2R)-2-hydroxy-2-phenylethyl]amino]pyrimidin-4-yl]benzonitrile;2,2,2-trifluoroacetic acid
CID 68993273
5-[6-[(2-hydroxy-2-phenylethyl)amino]pyrimidin-4-yl]pyridine-2-carbonitrile
CID 70963258
2-[[6-(3-butoxyphenyl)pyrimidin-4-yl]amino]-1-phenylethanol
CID 70963321

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[2,4-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-1-phenylethanol?
The IUPAC name of 2-[[6-[2,4-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-1-phenylethanol (CID 74950973) is 2-[[6-[2,4-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-1-phenylethanol.
What is the SMILES notation for 2-[[6-[2,4-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-1-phenylethanol?
The canonical SMILES for 2-[[6-[2,4-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-1-phenylethanol is OC(CNc1cc(-c2ccc(C(F)(F)F)cc2C(F)(F)F)ncn1)c1ccccc1.
What is the InChIKey of 2-[[6-[2,4-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-1-phenylethanol?
The InChIKey is CKILJOAJXGWPEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F6N3O/c21-19(22,23)13-6-7-14(15(8-13)20(24,25)26)16-9-18(29-11-28-16)27-10-17(30)12-4-2-1-3-5-12/h1-9,11,17,30H,10H2,(H,27,28,29).
What are the key properties of 2-[[6-[2,4-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-1-phenylethanol?
2-[[6-[2,4-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-1-phenylethanol has a molecular weight of 427.35 g/mol, XLogP of 5.33, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[2,4-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-1-phenylethanol is sourced from PubChem (CID 74950973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).