4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2,5-dimethylphenol

C12H11ClFN3O — CID 22060614

IUPAC4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2,5-dimethylphenol
SMILESCc1cc(Nc2nc(Cl)ncc2F)c(C)cc1O
InChIInChI=1S/C12H11ClFN3O/c1-6-4-10(18)7(2)3-9(6)16-11-8(14)5-15-12(13)17-11/h3-5,18H,1-2H3,(H,15,16,17)
InChIKeyNNRGVGVHMLOKKI-UHFFFAOYSA-N
MW267.69 g/mol
LogP3.34
Rot. Bonds2

About 4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2,5-dimethylphenol

4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2,5-dimethylphenol (PubChem CID 22060614) has the molecular formula C12H11ClFN3O and a molecular weight of 267.69 g/mol. Its IUPAC name is 4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2,5-dimethylphenol.

Molecular Properties

Compound Name4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2,5-dimethylphenol
PubChem CID22060614
Molecular FormulaC12H11ClFN3O
Molecular Weight267.69 g/mol
Exact Mass267.06
IUPAC Name4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2,5-dimethylphenol
SMILESCc1cc(Nc2nc(Cl)ncc2F)c(C)cc1O
InChIInChI=1S/C12H11ClFN3O/c1-6-4-10(18)7(2)3-9(6)16-11-8(14)5-15-12(13)17-11/h3-5,18H,1-2H3,(H,15,16,17)
InChIKeyNNRGVGVHMLOKKI-UHFFFAOYSA-N
XLogP3.34
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.69
LogP ≤ 53.34
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 4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2,5-dimethylphenol?
The IUPAC name of 4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2,5-dimethylphenol (CID 22060614) is 4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2,5-dimethylphenol.
What is the SMILES notation for 4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2,5-dimethylphenol?
The canonical SMILES for 4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2,5-dimethylphenol is Cc1cc(Nc2nc(Cl)ncc2F)c(C)cc1O.
What is the InChIKey of 4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2,5-dimethylphenol?
The InChIKey is NNRGVGVHMLOKKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClFN3O/c1-6-4-10(18)7(2)3-9(6)16-11-8(14)5-15-12(13)17-11/h3-5,18H,1-2H3,(H,15,16,17).
What are the key properties of 4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2,5-dimethylphenol?
4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2,5-dimethylphenol has a molecular weight of 267.69 g/mol, XLogP of 3.34, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2,5-dimethylphenol is sourced from PubChem (CID 22060614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).