4-[[2-(4-hydroxyanilino)-5-methylpyrimidin-4-yl]amino]phenol

C17H16N4O2 — CID 5271602

IUPAC4-[[2-(4-hydroxyanilino)-5-methylpyrimidin-4-yl]amino]phenol
SMILESCc1cnc(Nc2ccc(O)cc2)nc1Nc1ccc(O)cc1
InChIInChI=1S/C17H16N4O2/c1-11-10-18-17(20-13-4-8-15(23)9-5-13)21-16(11)19-12-2-6-14(22)7-3-12/h2-10,22-23H,1H3,(H2,18,19,20,21)
InChIKeyHWFBYVWEGBFFIJ-UHFFFAOYSA-N
MW308.34 g/mol
LogP3.68
Rot. Bonds4

About 4-[[2-(4-hydroxyanilino)-5-methylpyrimidin-4-yl]amino]phenol

4-[[2-(4-hydroxyanilino)-5-methylpyrimidin-4-yl]amino]phenol (PubChem CID 5271602) has the molecular formula C17H16N4O2 and a molecular weight of 308.34 g/mol. Its IUPAC name is 4-[[2-(4-hydroxyanilino)-5-methylpyrimidin-4-yl]amino]phenol.

Molecular Properties

Compound Name4-[[2-(4-hydroxyanilino)-5-methylpyrimidin-4-yl]amino]phenol
PubChem CID5271602
Molecular FormulaC17H16N4O2
Molecular Weight308.34 g/mol
Exact Mass308.13
IUPAC Name4-[[2-(4-hydroxyanilino)-5-methylpyrimidin-4-yl]amino]phenol
SMILESCc1cnc(Nc2ccc(O)cc2)nc1Nc1ccc(O)cc1
InChIInChI=1S/C17H16N4O2/c1-11-10-18-17(20-13-4-8-15(23)9-5-13)21-16(11)19-12-2-6-14(22)7-3-12/h2-10,22-23H,1H3,(H2,18,19,20,21)
InChIKeyHWFBYVWEGBFFIJ-UHFFFAOYSA-N
XLogP3.68
TPSA90.30 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.34
LogP ≤ 53.68
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 4-[[2-(4-hydroxyanilino)-5-methylpyrimidin-4-yl]amino]phenol?
The IUPAC name of 4-[[2-(4-hydroxyanilino)-5-methylpyrimidin-4-yl]amino]phenol (CID 5271602) is 4-[[2-(4-hydroxyanilino)-5-methylpyrimidin-4-yl]amino]phenol.
What is the SMILES notation for 4-[[2-(4-hydroxyanilino)-5-methylpyrimidin-4-yl]amino]phenol?
The canonical SMILES for 4-[[2-(4-hydroxyanilino)-5-methylpyrimidin-4-yl]amino]phenol is Cc1cnc(Nc2ccc(O)cc2)nc1Nc1ccc(O)cc1.
What is the InChIKey of 4-[[2-(4-hydroxyanilino)-5-methylpyrimidin-4-yl]amino]phenol?
The InChIKey is HWFBYVWEGBFFIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O2/c1-11-10-18-17(20-13-4-8-15(23)9-5-13)21-16(11)19-12-2-6-14(22)7-3-12/h2-10,22-23H,1H3,(H2,18,19,20,21).
What are the key properties of 4-[[2-(4-hydroxyanilino)-5-methylpyrimidin-4-yl]amino]phenol?
4-[[2-(4-hydroxyanilino)-5-methylpyrimidin-4-yl]amino]phenol has a molecular weight of 308.34 g/mol, XLogP of 3.68, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(4-hydroxyanilino)-5-methylpyrimidin-4-yl]amino]phenol is sourced from PubChem (CID 5271602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).