2-[[2-(4-methoxyanilino)pyrimidin-4-yl]amino]-1-[3-(trifluoromethyl)phenyl]ethanol

C20H19F3N4O2 — CID 44530277

IUPAC2-[[2-(4-methoxyanilino)pyrimidin-4-yl]amino]-1-[3-(trifluoromethyl)phenyl]ethanol
SMILESCOc1ccc(Nc2nccc(NCC(O)c3cccc(C(F)(F)F)c3)n2)cc1
InChIInChI=1S/C20H19F3N4O2/c1-29-16-7-5-15(6-8-16)26-19-24-10-9-18(27-19)25-12-17(28)13-3-2-4-14(11-13)20(21,22)23/h2-11,17,28H,12H2,1H3,(H2,24,25,26,27)
InChIKeyIAKSAADSRPHSGZ-UHFFFAOYSA-N
MW404.39 g/mol
LogP4.39
Rot. Bonds7

About 2-[[2-(4-methoxyanilino)pyrimidin-4-yl]amino]-1-[3-(trifluoromethyl)phenyl]ethanol

2-[[2-(4-methoxyanilino)pyrimidin-4-yl]amino]-1-[3-(trifluoromethyl)phenyl]ethanol (PubChem CID 44530277) has the molecular formula C20H19F3N4O2 and a molecular weight of 404.39 g/mol. Its IUPAC name is 2-[[2-(4-methoxyanilino)pyrimidin-4-yl]amino]-1-[3-(trifluoromethyl)phenyl]ethanol.

Molecular Properties

Compound Name2-[[2-(4-methoxyanilino)pyrimidin-4-yl]amino]-1-[3-(trifluoromethyl)phenyl]ethanol
PubChem CID44530277
Molecular FormulaC20H19F3N4O2
Molecular Weight404.39 g/mol
Exact Mass404.15
IUPAC Name2-[[2-(4-methoxyanilino)pyrimidin-4-yl]amino]-1-[3-(trifluoromethyl)phenyl]ethanol
SMILESCOc1ccc(Nc2nccc(NCC(O)c3cccc(C(F)(F)F)c3)n2)cc1
InChIInChI=1S/C20H19F3N4O2/c1-29-16-7-5-15(6-8-16)26-19-24-10-9-18(27-19)25-12-17(28)13-3-2-4-14(11-13)20(21,22)23/h2-11,17,28H,12H2,1H3,(H2,24,25,26,27)
InChIKeyIAKSAADSRPHSGZ-UHFFFAOYSA-N
XLogP4.39
TPSA79.30 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.39
LogP ≤ 54.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-methoxyanilino)pyrimidin-4-yl]amino]-1-[3-(trifluoromethyl)phenyl]ethanol?
The IUPAC name of 2-[[2-(4-methoxyanilino)pyrimidin-4-yl]amino]-1-[3-(trifluoromethyl)phenyl]ethanol (CID 44530277) is 2-[[2-(4-methoxyanilino)pyrimidin-4-yl]amino]-1-[3-(trifluoromethyl)phenyl]ethanol.
What is the SMILES notation for 2-[[2-(4-methoxyanilino)pyrimidin-4-yl]amino]-1-[3-(trifluoromethyl)phenyl]ethanol?
The canonical SMILES for 2-[[2-(4-methoxyanilino)pyrimidin-4-yl]amino]-1-[3-(trifluoromethyl)phenyl]ethanol is COc1ccc(Nc2nccc(NCC(O)c3cccc(C(F)(F)F)c3)n2)cc1.
What is the InChIKey of 2-[[2-(4-methoxyanilino)pyrimidin-4-yl]amino]-1-[3-(trifluoromethyl)phenyl]ethanol?
The InChIKey is IAKSAADSRPHSGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N4O2/c1-29-16-7-5-15(6-8-16)26-19-24-10-9-18(27-19)25-12-17(28)13-3-2-4-14(11-13)20(21,22)23/h2-11,17,28H,12H2,1H3,(H2,24,25,26,27).
What are the key properties of 2-[[2-(4-methoxyanilino)pyrimidin-4-yl]amino]-1-[3-(trifluoromethyl)phenyl]ethanol?
2-[[2-(4-methoxyanilino)pyrimidin-4-yl]amino]-1-[3-(trifluoromethyl)phenyl]ethanol has a molecular weight of 404.39 g/mol, XLogP of 4.39, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-methoxyanilino)pyrimidin-4-yl]amino]-1-[3-(trifluoromethyl)phenyl]ethanol is sourced from PubChem (CID 44530277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).