4-methyl-2-[[2-pyridin-3-yl-6-(trifluoromethyl)pyrimidin-4-yl]amino]phenol

C17H13F3N4O — CID 22732459

IUPAC4-methyl-2-[[2-pyridin-3-yl-6-(trifluoromethyl)pyrimidin-4-yl]amino]phenol
SMILESCc1ccc(O)c(Nc2cc(C(F)(F)F)nc(-c3cccnc3)n2)c1
InChIInChI=1S/C17H13F3N4O/c1-10-4-5-13(25)12(7-10)22-15-8-14(17(18,19)20)23-16(24-15)11-3-2-6-21-9-11/h2-9,25H,1H3,(H,22,23,24)
InChIKeyIEMFLCMNPVLQBJ-UHFFFAOYSA-N
MW346.31 g/mol
LogP4.32
Rot. Bonds3

About 4-methyl-2-[[2-pyridin-3-yl-6-(trifluoromethyl)pyrimidin-4-yl]amino]phenol

4-methyl-2-[[2-pyridin-3-yl-6-(trifluoromethyl)pyrimidin-4-yl]amino]phenol (PubChem CID 22732459) has the molecular formula C17H13F3N4O and a molecular weight of 346.31 g/mol. Its IUPAC name is 4-methyl-2-[[2-pyridin-3-yl-6-(trifluoromethyl)pyrimidin-4-yl]amino]phenol.

Molecular Properties

Compound Name4-methyl-2-[[2-pyridin-3-yl-6-(trifluoromethyl)pyrimidin-4-yl]amino]phenol
PubChem CID22732459
Molecular FormulaC17H13F3N4O
Molecular Weight346.31 g/mol
Exact Mass346.10
IUPAC Name4-methyl-2-[[2-pyridin-3-yl-6-(trifluoromethyl)pyrimidin-4-yl]amino]phenol
SMILESCc1ccc(O)c(Nc2cc(C(F)(F)F)nc(-c3cccnc3)n2)c1
InChIInChI=1S/C17H13F3N4O/c1-10-4-5-13(25)12(7-10)22-15-8-14(17(18,19)20)23-16(24-15)11-3-2-6-21-9-11/h2-9,25H,1H3,(H,22,23,24)
InChIKeyIEMFLCMNPVLQBJ-UHFFFAOYSA-N
XLogP4.32
TPSA70.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.31
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[[2-pyridin-3-yl-6-(trifluoromethyl)pyrimidin-4-yl]amino]phenol?
The IUPAC name of 4-methyl-2-[[2-pyridin-3-yl-6-(trifluoromethyl)pyrimidin-4-yl]amino]phenol (CID 22732459) is 4-methyl-2-[[2-pyridin-3-yl-6-(trifluoromethyl)pyrimidin-4-yl]amino]phenol.
What is the SMILES notation for 4-methyl-2-[[2-pyridin-3-yl-6-(trifluoromethyl)pyrimidin-4-yl]amino]phenol?
The canonical SMILES for 4-methyl-2-[[2-pyridin-3-yl-6-(trifluoromethyl)pyrimidin-4-yl]amino]phenol is Cc1ccc(O)c(Nc2cc(C(F)(F)F)nc(-c3cccnc3)n2)c1.
What is the InChIKey of 4-methyl-2-[[2-pyridin-3-yl-6-(trifluoromethyl)pyrimidin-4-yl]amino]phenol?
The InChIKey is IEMFLCMNPVLQBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3N4O/c1-10-4-5-13(25)12(7-10)22-15-8-14(17(18,19)20)23-16(24-15)11-3-2-6-21-9-11/h2-9,25H,1H3,(H,22,23,24).
What are the key properties of 4-methyl-2-[[2-pyridin-3-yl-6-(trifluoromethyl)pyrimidin-4-yl]amino]phenol?
4-methyl-2-[[2-pyridin-3-yl-6-(trifluoromethyl)pyrimidin-4-yl]amino]phenol has a molecular weight of 346.31 g/mol, XLogP of 4.32, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[[2-pyridin-3-yl-6-(trifluoromethyl)pyrimidin-4-yl]amino]phenol is sourced from PubChem (CID 22732459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).