2-chloro-4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-6-methylphenol

C11H8Cl2FN3O — CID 22060371

IUPAC2-chloro-4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-6-methylphenol
SMILESCc1cc(Nc2nc(Cl)ncc2F)cc(Cl)c1O
InChIInChI=1S/C11H8Cl2FN3O/c1-5-2-6(3-7(12)9(5)18)16-10-8(14)4-15-11(13)17-10/h2-4,18H,1H3,(H,15,16,17)
InChIKeyXXACAOGDKIXIIY-UHFFFAOYSA-N
MW288.11 g/mol
LogP3.68
Rot. Bonds2

About 2-chloro-4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-6-methylphenol

2-chloro-4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-6-methylphenol (PubChem CID 22060371) has the molecular formula C11H8Cl2FN3O and a molecular weight of 288.11 g/mol. Its IUPAC name is 2-chloro-4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-6-methylphenol.

Molecular Properties

Compound Name2-chloro-4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-6-methylphenol
PubChem CID22060371
Molecular FormulaC11H8Cl2FN3O
Molecular Weight288.11 g/mol
Exact Mass287.00
IUPAC Name2-chloro-4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-6-methylphenol
SMILESCc1cc(Nc2nc(Cl)ncc2F)cc(Cl)c1O
InChIInChI=1S/C11H8Cl2FN3O/c1-5-2-6(3-7(12)9(5)18)16-10-8(14)4-15-11(13)17-10/h2-4,18H,1H3,(H,15,16,17)
InChIKeyXXACAOGDKIXIIY-UHFFFAOYSA-N
XLogP3.68
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.11
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-6-methylphenol?
The IUPAC name of 2-chloro-4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-6-methylphenol (CID 22060371) is 2-chloro-4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-6-methylphenol.
What is the SMILES notation for 2-chloro-4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-6-methylphenol?
The canonical SMILES for 2-chloro-4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-6-methylphenol is Cc1cc(Nc2nc(Cl)ncc2F)cc(Cl)c1O.
What is the InChIKey of 2-chloro-4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-6-methylphenol?
The InChIKey is XXACAOGDKIXIIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8Cl2FN3O/c1-5-2-6(3-7(12)9(5)18)16-10-8(14)4-15-11(13)17-10/h2-4,18H,1H3,(H,15,16,17).
What are the key properties of 2-chloro-4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-6-methylphenol?
2-chloro-4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-6-methylphenol has a molecular weight of 288.11 g/mol, XLogP of 3.68, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-6-methylphenol is sourced from PubChem (CID 22060371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).