4-[2-[[2-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]ethyl]phenol

C19H17F3N4O — CID 117081556

IUPAC4-[2-[[2-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]ethyl]phenol
SMILESOc1ccc(CCNc2ccnc(Nc3ccc(C(F)(F)F)cc3)n2)cc1
InChIInChI=1S/C19H17F3N4O/c20-19(21,22)14-3-5-15(6-4-14)25-18-24-12-10-17(26-18)23-11-9-13-1-7-16(27)8-2-13/h1-8,10,12,27H,9,11H2,(H2,23,24,25,26)
InChIKeyBZVOMIXYDFRPHO-UHFFFAOYSA-N
MW374.37 g/mol
LogP4.60
Rot. Bonds6

About 4-[2-[[2-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]ethyl]phenol

4-[2-[[2-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]ethyl]phenol (PubChem CID 117081556) has the molecular formula C19H17F3N4O and a molecular weight of 374.37 g/mol. Its IUPAC name is 4-[2-[[2-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]ethyl]phenol.

Molecular Properties

Compound Name4-[2-[[2-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]ethyl]phenol
PubChem CID117081556
Molecular FormulaC19H17F3N4O
Molecular Weight374.37 g/mol
Exact Mass374.14
IUPAC Name4-[2-[[2-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]ethyl]phenol
SMILESOc1ccc(CCNc2ccnc(Nc3ccc(C(F)(F)F)cc3)n2)cc1
InChIInChI=1S/C19H17F3N4O/c20-19(21,22)14-3-5-15(6-4-14)25-18-24-12-10-17(26-18)23-11-9-13-1-7-16(27)8-2-13/h1-8,10,12,27H,9,11H2,(H2,23,24,25,26)
InChIKeyBZVOMIXYDFRPHO-UHFFFAOYSA-N
XLogP4.60
TPSA70.07 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.37
LogP ≤ 54.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[[2-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]ethyl]phenol?
The IUPAC name of 4-[2-[[2-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]ethyl]phenol (CID 117081556) is 4-[2-[[2-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]ethyl]phenol.
What is the SMILES notation for 4-[2-[[2-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]ethyl]phenol?
The canonical SMILES for 4-[2-[[2-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]ethyl]phenol is Oc1ccc(CCNc2ccnc(Nc3ccc(C(F)(F)F)cc3)n2)cc1.
What is the InChIKey of 4-[2-[[2-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]ethyl]phenol?
The InChIKey is BZVOMIXYDFRPHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N4O/c20-19(21,22)14-3-5-15(6-4-14)25-18-24-12-10-17(26-18)23-11-9-13-1-7-16(27)8-2-13/h1-8,10,12,27H,9,11H2,(H2,23,24,25,26).
What are the key properties of 4-[2-[[2-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]ethyl]phenol?
4-[2-[[2-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]ethyl]phenol has a molecular weight of 374.37 g/mol, XLogP of 4.60, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[2-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]ethyl]phenol is sourced from PubChem (CID 117081556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).