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

C16H10ClF3N4O — CID 22732361

IUPAC4-chloro-2-[[2-pyridin-3-yl-6-(trifluoromethyl)pyrimidin-4-yl]amino]phenol
SMILESOc1ccc(Cl)cc1Nc1cc(C(F)(F)F)nc(-c2cccnc2)n1
InChIInChI=1S/C16H10ClF3N4O/c17-10-3-4-12(25)11(6-10)22-14-7-13(16(18,19)20)23-15(24-14)9-2-1-5-21-8-9/h1-8,25H,(H,22,23,24)
InChIKeyZMJJVZRAGPLFOT-UHFFFAOYSA-N
MW366.73 g/mol
LogP4.66
Rot. Bonds3

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

4-chloro-2-[[2-pyridin-3-yl-6-(trifluoromethyl)pyrimidin-4-yl]amino]phenol (PubChem CID 22732361) has the molecular formula C16H10ClF3N4O and a molecular weight of 366.73 g/mol. Its IUPAC name is 4-chloro-2-[[2-pyridin-3-yl-6-(trifluoromethyl)pyrimidin-4-yl]amino]phenol.

Molecular Properties

Compound Name4-chloro-2-[[2-pyridin-3-yl-6-(trifluoromethyl)pyrimidin-4-yl]amino]phenol
PubChem CID22732361
Molecular FormulaC16H10ClF3N4O
Molecular Weight366.73 g/mol
Exact Mass366.05
IUPAC Name4-chloro-2-[[2-pyridin-3-yl-6-(trifluoromethyl)pyrimidin-4-yl]amino]phenol
SMILESOc1ccc(Cl)cc1Nc1cc(C(F)(F)F)nc(-c2cccnc2)n1
InChIInChI=1S/C16H10ClF3N4O/c17-10-3-4-12(25)11(6-10)22-14-7-13(16(18,19)20)23-15(24-14)9-2-1-5-21-8-9/h1-8,25H,(H,22,23,24)
InChIKeyZMJJVZRAGPLFOT-UHFFFAOYSA-N
XLogP4.66
TPSA70.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.73
LogP ≤ 54.66
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-chloro-2-[[2-pyridin-3-yl-6-(trifluoromethyl)pyrimidin-4-yl]amino]phenol?
The IUPAC name of 4-chloro-2-[[2-pyridin-3-yl-6-(trifluoromethyl)pyrimidin-4-yl]amino]phenol (CID 22732361) is 4-chloro-2-[[2-pyridin-3-yl-6-(trifluoromethyl)pyrimidin-4-yl]amino]phenol.
What is the SMILES notation for 4-chloro-2-[[2-pyridin-3-yl-6-(trifluoromethyl)pyrimidin-4-yl]amino]phenol?
The canonical SMILES for 4-chloro-2-[[2-pyridin-3-yl-6-(trifluoromethyl)pyrimidin-4-yl]amino]phenol is Oc1ccc(Cl)cc1Nc1cc(C(F)(F)F)nc(-c2cccnc2)n1.
What is the InChIKey of 4-chloro-2-[[2-pyridin-3-yl-6-(trifluoromethyl)pyrimidin-4-yl]amino]phenol?
The InChIKey is ZMJJVZRAGPLFOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10ClF3N4O/c17-10-3-4-12(25)11(6-10)22-14-7-13(16(18,19)20)23-15(24-14)9-2-1-5-21-8-9/h1-8,25H,(H,22,23,24).
What are the key properties of 4-chloro-2-[[2-pyridin-3-yl-6-(trifluoromethyl)pyrimidin-4-yl]amino]phenol?
4-chloro-2-[[2-pyridin-3-yl-6-(trifluoromethyl)pyrimidin-4-yl]amino]phenol has a molecular weight of 366.73 g/mol, XLogP of 4.66, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[[2-pyridin-3-yl-6-(trifluoromethyl)pyrimidin-4-yl]amino]phenol is sourced from PubChem (CID 22732361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).