1-(4-methylphenyl)-2-[[6-[3-(trifluoromethyl)-1,2-benzoxazol-6-yl]pyrimidin-4-yl]amino]ethanol

C21H17F3N4O2 — CID 143851574

IUPAC1-(4-methylphenyl)-2-[[6-[3-(trifluoromethyl)-1,2-benzoxazol-6-yl]pyrimidin-4-yl]amino]ethanol
SMILESCc1ccc(C(O)CNc2cc(-c3ccc4c(C(F)(F)F)noc4c3)ncn2)cc1
InChIInChI=1S/C21H17F3N4O2/c1-12-2-4-13(5-3-12)17(29)10-25-19-9-16(26-11-27-19)14-6-7-15-18(8-14)30-28-20(15)21(22,23)24/h2-9,11,17,29H,10H2,1H3,(H,25,26,27)
InChIKeyFXCRKSDVBCMDLZ-UHFFFAOYSA-N
MW414.39 g/mol
LogP4.76
Rot. Bonds5

About 1-(4-methylphenyl)-2-[[6-[3-(trifluoromethyl)-1,2-benzoxazol-6-yl]pyrimidin-4-yl]amino]ethanol

1-(4-methylphenyl)-2-[[6-[3-(trifluoromethyl)-1,2-benzoxazol-6-yl]pyrimidin-4-yl]amino]ethanol (PubChem CID 143851574) has the molecular formula C21H17F3N4O2 and a molecular weight of 414.39 g/mol. Its IUPAC name is 1-(4-methylphenyl)-2-[[6-[3-(trifluoromethyl)-1,2-benzoxazol-6-yl]pyrimidin-4-yl]amino]ethanol.

Molecular Properties

Compound Name1-(4-methylphenyl)-2-[[6-[3-(trifluoromethyl)-1,2-benzoxazol-6-yl]pyrimidin-4-yl]amino]ethanol
PubChem CID143851574
Molecular FormulaC21H17F3N4O2
Molecular Weight414.39 g/mol
Exact Mass414.13
IUPAC Name1-(4-methylphenyl)-2-[[6-[3-(trifluoromethyl)-1,2-benzoxazol-6-yl]pyrimidin-4-yl]amino]ethanol
SMILESCc1ccc(C(O)CNc2cc(-c3ccc4c(C(F)(F)F)noc4c3)ncn2)cc1
InChIInChI=1S/C21H17F3N4O2/c1-12-2-4-13(5-3-12)17(29)10-25-19-9-16(26-11-27-19)14-6-7-15-18(8-14)30-28-20(15)21(22,23)24/h2-9,11,17,29H,10H2,1H3,(H,25,26,27)
InChIKeyFXCRKSDVBCMDLZ-UHFFFAOYSA-N
XLogP4.76
TPSA84.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.39
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-(4-methylphenyl)-2-[[6-[3-(trifluoromethyl)-1,2-benzoxazol-6-yl]pyrimidin-4-yl]amino]ethanol with MolForge

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Related Compounds

(1R)-2-[[6-[3-(1,1-difluoroethyl)-1,2-benzoxazol-6-yl]pyrimidin-4-yl]amino]-1-(4-methylphenyl)ethanol
CID 143851581
2-[[6-(3-methyl-1,2-benzoxazol-6-yl)pyrimidin-4-yl]amino]-1-phenylethanol
CID 70963269
(1R)-N'-[6-[3-(1,1,2,2,2-pentafluoroethyl)-1,2-benzoxazol-6-yl]pyrimidin-4-yl]-1-phenylethane-1,2-diamine
CID 51038073
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]benzonitrile;2,2,2-trifluoroacetic acid
CID 68993273
(1R)-2-[[6-(2,4-dimethylphenyl)pyrimidin-4-yl]amino]-1-phenylethanol
CID 143851560
2-fluoro-4-[6-[[(2R)-2-hydroxy-2-phenylethyl]amino]pyrimidin-4-yl]phenol
CID 143851546
2-[[6-(3-chloro-4-methylphenyl)pyrimidin-4-yl]amino]-1-thiophen-3-ylethanol
CID 143851562
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
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-[2,4-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-1-phenylethanol
CID 74950973

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-2-[[6-[3-(trifluoromethyl)-1,2-benzoxazol-6-yl]pyrimidin-4-yl]amino]ethanol?
The IUPAC name of 1-(4-methylphenyl)-2-[[6-[3-(trifluoromethyl)-1,2-benzoxazol-6-yl]pyrimidin-4-yl]amino]ethanol (CID 143851574) is 1-(4-methylphenyl)-2-[[6-[3-(trifluoromethyl)-1,2-benzoxazol-6-yl]pyrimidin-4-yl]amino]ethanol.
What is the SMILES notation for 1-(4-methylphenyl)-2-[[6-[3-(trifluoromethyl)-1,2-benzoxazol-6-yl]pyrimidin-4-yl]amino]ethanol?
The canonical SMILES for 1-(4-methylphenyl)-2-[[6-[3-(trifluoromethyl)-1,2-benzoxazol-6-yl]pyrimidin-4-yl]amino]ethanol is Cc1ccc(C(O)CNc2cc(-c3ccc4c(C(F)(F)F)noc4c3)ncn2)cc1.
What is the InChIKey of 1-(4-methylphenyl)-2-[[6-[3-(trifluoromethyl)-1,2-benzoxazol-6-yl]pyrimidin-4-yl]amino]ethanol?
The InChIKey is FXCRKSDVBCMDLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N4O2/c1-12-2-4-13(5-3-12)17(29)10-25-19-9-16(26-11-27-19)14-6-7-15-18(8-14)30-28-20(15)21(22,23)24/h2-9,11,17,29H,10H2,1H3,(H,25,26,27).
What are the key properties of 1-(4-methylphenyl)-2-[[6-[3-(trifluoromethyl)-1,2-benzoxazol-6-yl]pyrimidin-4-yl]amino]ethanol?
1-(4-methylphenyl)-2-[[6-[3-(trifluoromethyl)-1,2-benzoxazol-6-yl]pyrimidin-4-yl]amino]ethanol has a molecular weight of 414.39 g/mol, XLogP of 4.76, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-2-[[6-[3-(trifluoromethyl)-1,2-benzoxazol-6-yl]pyrimidin-4-yl]amino]ethanol is sourced from PubChem (CID 143851574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).