2-chloro-4-[[5-fluoro-2-(3-hydroxyanilino)pyrimidin-4-yl]amino]-6-methylphenol

C17H14ClFN4O2 — CID 22060660

IUPAC2-chloro-4-[[5-fluoro-2-(3-hydroxyanilino)pyrimidin-4-yl]amino]-6-methylphenol
SMILESCc1cc(Nc2nc(Nc3cccc(O)c3)ncc2F)cc(Cl)c1O
InChIInChI=1S/C17H14ClFN4O2/c1-9-5-11(7-13(18)15(9)25)21-16-14(19)8-20-17(23-16)22-10-3-2-4-12(24)6-10/h2-8,24-25H,1H3,(H2,20,21,22,23)
InChIKeyPYJXAJYUBNNGJX-UHFFFAOYSA-N
MW360.78 g/mol
LogP4.48
Rot. Bonds4

About 2-chloro-4-[[5-fluoro-2-(3-hydroxyanilino)pyrimidin-4-yl]amino]-6-methylphenol

2-chloro-4-[[5-fluoro-2-(3-hydroxyanilino)pyrimidin-4-yl]amino]-6-methylphenol (PubChem CID 22060660) has the molecular formula C17H14ClFN4O2 and a molecular weight of 360.78 g/mol. Its IUPAC name is 2-chloro-4-[[5-fluoro-2-(3-hydroxyanilino)pyrimidin-4-yl]amino]-6-methylphenol.

Molecular Properties

Compound Name2-chloro-4-[[5-fluoro-2-(3-hydroxyanilino)pyrimidin-4-yl]amino]-6-methylphenol
PubChem CID22060660
Molecular FormulaC17H14ClFN4O2
Molecular Weight360.78 g/mol
Exact Mass360.08
IUPAC Name2-chloro-4-[[5-fluoro-2-(3-hydroxyanilino)pyrimidin-4-yl]amino]-6-methylphenol
SMILESCc1cc(Nc2nc(Nc3cccc(O)c3)ncc2F)cc(Cl)c1O
InChIInChI=1S/C17H14ClFN4O2/c1-9-5-11(7-13(18)15(9)25)21-16-14(19)8-20-17(23-16)22-10-3-2-4-12(24)6-10/h2-8,24-25H,1H3,(H2,20,21,22,23)
InChIKeyPYJXAJYUBNNGJX-UHFFFAOYSA-N
XLogP4.48
TPSA90.30 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.78
LogP ≤ 54.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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-[[5-fluoro-2-(3-hydroxyanilino)pyrimidin-4-yl]amino]-6-methylphenol?
The IUPAC name of 2-chloro-4-[[5-fluoro-2-(3-hydroxyanilino)pyrimidin-4-yl]amino]-6-methylphenol (CID 22060660) is 2-chloro-4-[[5-fluoro-2-(3-hydroxyanilino)pyrimidin-4-yl]amino]-6-methylphenol.
What is the SMILES notation for 2-chloro-4-[[5-fluoro-2-(3-hydroxyanilino)pyrimidin-4-yl]amino]-6-methylphenol?
The canonical SMILES for 2-chloro-4-[[5-fluoro-2-(3-hydroxyanilino)pyrimidin-4-yl]amino]-6-methylphenol is Cc1cc(Nc2nc(Nc3cccc(O)c3)ncc2F)cc(Cl)c1O.
What is the InChIKey of 2-chloro-4-[[5-fluoro-2-(3-hydroxyanilino)pyrimidin-4-yl]amino]-6-methylphenol?
The InChIKey is PYJXAJYUBNNGJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClFN4O2/c1-9-5-11(7-13(18)15(9)25)21-16-14(19)8-20-17(23-16)22-10-3-2-4-12(24)6-10/h2-8,24-25H,1H3,(H2,20,21,22,23).
What are the key properties of 2-chloro-4-[[5-fluoro-2-(3-hydroxyanilino)pyrimidin-4-yl]amino]-6-methylphenol?
2-chloro-4-[[5-fluoro-2-(3-hydroxyanilino)pyrimidin-4-yl]amino]-6-methylphenol has a molecular weight of 360.78 g/mol, XLogP of 4.48, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[[5-fluoro-2-(3-hydroxyanilino)pyrimidin-4-yl]amino]-6-methylphenol is sourced from PubChem (CID 22060660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).