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

C20H19F3N4O — CID 44530285

IUPAC2-[[2-(4-methylanilino)pyrimidin-4-yl]amino]-1-[4-(trifluoromethyl)phenyl]ethanol
SMILESCc1ccc(Nc2nccc(NCC(O)c3ccc(C(F)(F)F)cc3)n2)cc1
InChIInChI=1S/C20H19F3N4O/c1-13-2-8-16(9-3-13)26-19-24-11-10-18(27-19)25-12-17(28)14-4-6-15(7-5-14)20(21,22)23/h2-11,17,28H,12H2,1H3,(H2,24,25,26,27)
InChIKeyXDQFJYHJZWZKPI-UHFFFAOYSA-N
MW388.39 g/mol
LogP4.69
Rot. Bonds6

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

2-[[2-(4-methylanilino)pyrimidin-4-yl]amino]-1-[4-(trifluoromethyl)phenyl]ethanol (PubChem CID 44530285) has the molecular formula C20H19F3N4O and a molecular weight of 388.39 g/mol. Its IUPAC name is 2-[[2-(4-methylanilino)pyrimidin-4-yl]amino]-1-[4-(trifluoromethyl)phenyl]ethanol.

Molecular Properties

Compound Name2-[[2-(4-methylanilino)pyrimidin-4-yl]amino]-1-[4-(trifluoromethyl)phenyl]ethanol
PubChem CID44530285
Molecular FormulaC20H19F3N4O
Molecular Weight388.39 g/mol
Exact Mass388.15
IUPAC Name2-[[2-(4-methylanilino)pyrimidin-4-yl]amino]-1-[4-(trifluoromethyl)phenyl]ethanol
SMILESCc1ccc(Nc2nccc(NCC(O)c3ccc(C(F)(F)F)cc3)n2)cc1
InChIInChI=1S/C20H19F3N4O/c1-13-2-8-16(9-3-13)26-19-24-11-10-18(27-19)25-12-17(28)14-4-6-15(7-5-14)20(21,22)23/h2-11,17,28H,12H2,1H3,(H2,24,25,26,27)
InChIKeyXDQFJYHJZWZKPI-UHFFFAOYSA-N
XLogP4.69
TPSA70.07 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.39
LogP ≤ 54.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-methylanilino)pyrimidin-4-yl]amino]-1-[4-(trifluoromethyl)phenyl]ethanol?
The IUPAC name of 2-[[2-(4-methylanilino)pyrimidin-4-yl]amino]-1-[4-(trifluoromethyl)phenyl]ethanol (CID 44530285) is 2-[[2-(4-methylanilino)pyrimidin-4-yl]amino]-1-[4-(trifluoromethyl)phenyl]ethanol.
What is the SMILES notation for 2-[[2-(4-methylanilino)pyrimidin-4-yl]amino]-1-[4-(trifluoromethyl)phenyl]ethanol?
The canonical SMILES for 2-[[2-(4-methylanilino)pyrimidin-4-yl]amino]-1-[4-(trifluoromethyl)phenyl]ethanol is Cc1ccc(Nc2nccc(NCC(O)c3ccc(C(F)(F)F)cc3)n2)cc1.
What is the InChIKey of 2-[[2-(4-methylanilino)pyrimidin-4-yl]amino]-1-[4-(trifluoromethyl)phenyl]ethanol?
The InChIKey is XDQFJYHJZWZKPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N4O/c1-13-2-8-16(9-3-13)26-19-24-11-10-18(27-19)25-12-17(28)14-4-6-15(7-5-14)20(21,22)23/h2-11,17,28H,12H2,1H3,(H2,24,25,26,27).
What are the key properties of 2-[[2-(4-methylanilino)pyrimidin-4-yl]amino]-1-[4-(trifluoromethyl)phenyl]ethanol?
2-[[2-(4-methylanilino)pyrimidin-4-yl]amino]-1-[4-(trifluoromethyl)phenyl]ethanol has a molecular weight of 388.39 g/mol, XLogP of 4.69, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-methylanilino)pyrimidin-4-yl]amino]-1-[4-(trifluoromethyl)phenyl]ethanol is sourced from PubChem (CID 44530285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).