1-[4-(trifluoromethyl)phenyl]-2-[[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]ethanol

C22H23F3N4O4 — CID 44530281

IUPAC1-[4-(trifluoromethyl)phenyl]-2-[[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]ethanol
SMILESCOc1cc(Nc2nccc(NCC(O)c3ccc(C(F)(F)F)cc3)n2)cc(OC)c1OC
InChIInChI=1S/C22H23F3N4O4/c1-31-17-10-15(11-18(32-2)20(17)33-3)28-21-26-9-8-19(29-21)27-12-16(30)13-4-6-14(7-5-13)22(23,24)25/h4-11,16,30H,12H2,1-3H3,(H2,26,27,28,29)
InChIKeyGQBFHHGKIYKUHP-UHFFFAOYSA-N
MW464.44 g/mol
LogP4.41
Rot. Bonds9

About 1-[4-(trifluoromethyl)phenyl]-2-[[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]ethanol

1-[4-(trifluoromethyl)phenyl]-2-[[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]ethanol (PubChem CID 44530281) has the molecular formula C22H23F3N4O4 and a molecular weight of 464.44 g/mol. Its IUPAC name is 1-[4-(trifluoromethyl)phenyl]-2-[[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]ethanol.

Molecular Properties

Compound Name1-[4-(trifluoromethyl)phenyl]-2-[[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]ethanol
PubChem CID44530281
Molecular FormulaC22H23F3N4O4
Molecular Weight464.44 g/mol
Exact Mass464.17
IUPAC Name1-[4-(trifluoromethyl)phenyl]-2-[[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]ethanol
SMILESCOc1cc(Nc2nccc(NCC(O)c3ccc(C(F)(F)F)cc3)n2)cc(OC)c1OC
InChIInChI=1S/C22H23F3N4O4/c1-31-17-10-15(11-18(32-2)20(17)33-3)28-21-26-9-8-19(29-21)27-12-16(30)13-4-6-14(7-5-13)22(23,24)25/h4-11,16,30H,12H2,1-3H3,(H2,26,27,28,29)
InChIKeyGQBFHHGKIYKUHP-UHFFFAOYSA-N
XLogP4.41
TPSA97.76 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.44
LogP ≤ 54.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(trifluoromethyl)phenyl]-2-[[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]ethanol?
The IUPAC name of 1-[4-(trifluoromethyl)phenyl]-2-[[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]ethanol (CID 44530281) is 1-[4-(trifluoromethyl)phenyl]-2-[[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]ethanol.
What is the SMILES notation for 1-[4-(trifluoromethyl)phenyl]-2-[[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]ethanol?
The canonical SMILES for 1-[4-(trifluoromethyl)phenyl]-2-[[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]ethanol is COc1cc(Nc2nccc(NCC(O)c3ccc(C(F)(F)F)cc3)n2)cc(OC)c1OC.
What is the InChIKey of 1-[4-(trifluoromethyl)phenyl]-2-[[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]ethanol?
The InChIKey is GQBFHHGKIYKUHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N4O4/c1-31-17-10-15(11-18(32-2)20(17)33-3)28-21-26-9-8-19(29-21)27-12-16(30)13-4-6-14(7-5-13)22(23,24)25/h4-11,16,30H,12H2,1-3H3,(H2,26,27,28,29).
What are the key properties of 1-[4-(trifluoromethyl)phenyl]-2-[[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]ethanol?
1-[4-(trifluoromethyl)phenyl]-2-[[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]ethanol has a molecular weight of 464.44 g/mol, XLogP of 4.41, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(trifluoromethyl)phenyl]-2-[[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]ethanol is sourced from PubChem (CID 44530281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).