4-[2-[[2-amino-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]ethyl]phenol

C19H17F3N4O — CID 118063172

IUPAC4-[2-[[2-amino-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]ethyl]phenol
SMILESNc1nc(NCCc2ccc(O)cc2)cc(-c2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C19H17F3N4O/c20-19(21,22)14-5-3-13(4-6-14)16-11-17(26-18(23)25-16)24-10-9-12-1-7-15(27)8-2-12/h1-8,11,27H,9-10H2,(H3,23,24,25,26)
InChIKeyMYYHEDLPIFSXQR-UHFFFAOYSA-N
MW374.37 g/mol
LogP4.10
Rot. Bonds5

About 4-[2-[[2-amino-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]ethyl]phenol

4-[2-[[2-amino-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]ethyl]phenol (PubChem CID 118063172) has the molecular formula C19H17F3N4O and a molecular weight of 374.37 g/mol. Its IUPAC name is 4-[2-[[2-amino-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]ethyl]phenol.

Molecular Properties

Compound Name4-[2-[[2-amino-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]ethyl]phenol
PubChem CID118063172
Molecular FormulaC19H17F3N4O
Molecular Weight374.37 g/mol
Exact Mass374.14
IUPAC Name4-[2-[[2-amino-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]ethyl]phenol
SMILESNc1nc(NCCc2ccc(O)cc2)cc(-c2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C19H17F3N4O/c20-19(21,22)14-5-3-13(4-6-14)16-11-17(26-18(23)25-16)24-10-9-12-1-7-15(27)8-2-12/h1-8,11,27H,9-10H2,(H3,23,24,25,26)
InChIKeyMYYHEDLPIFSXQR-UHFFFAOYSA-N
XLogP4.10
TPSA84.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.37
LogP ≤ 54.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[[2-amino-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]ethyl]phenol?
The IUPAC name of 4-[2-[[2-amino-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]ethyl]phenol (CID 118063172) is 4-[2-[[2-amino-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]ethyl]phenol.
What is the SMILES notation for 4-[2-[[2-amino-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]ethyl]phenol?
The canonical SMILES for 4-[2-[[2-amino-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]ethyl]phenol is Nc1nc(NCCc2ccc(O)cc2)cc(-c2ccc(C(F)(F)F)cc2)n1.
What is the InChIKey of 4-[2-[[2-amino-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]ethyl]phenol?
The InChIKey is MYYHEDLPIFSXQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N4O/c20-19(21,22)14-5-3-13(4-6-14)16-11-17(26-18(23)25-16)24-10-9-12-1-7-15(27)8-2-12/h1-8,11,27H,9-10H2,(H3,23,24,25,26).
What are the key properties of 4-[2-[[2-amino-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]ethyl]phenol?
4-[2-[[2-amino-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]ethyl]phenol has a molecular weight of 374.37 g/mol, XLogP of 4.10, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[2-amino-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]ethyl]phenol is sourced from PubChem (CID 118063172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).