4-[[2-(4-hydroxyanilino)pyrimidin-4-yl]amino]phenol

C16H14N4O2 — CID 3008640

IUPAC4-[[2-(4-hydroxyanilino)pyrimidin-4-yl]amino]phenol
SMILESOc1ccc(Nc2ccnc(Nc3ccc(O)cc3)n2)cc1
InChIInChI=1S/C16H14N4O2/c21-13-5-1-11(2-6-13)18-15-9-10-17-16(20-15)19-12-3-7-14(22)8-4-12/h1-10,21-22H,(H2,17,18,19,20)
InChIKeyWMFAUJHWHPFJDR-UHFFFAOYSA-N
MW294.31 g/mol
LogP3.38
Rot. Bonds4

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

4-[[2-(4-hydroxyanilino)pyrimidin-4-yl]amino]phenol (PubChem CID 3008640) has the molecular formula C16H14N4O2 and a molecular weight of 294.31 g/mol. Its IUPAC name is 4-[[2-(4-hydroxyanilino)pyrimidin-4-yl]amino]phenol.

Molecular Properties

Compound Name4-[[2-(4-hydroxyanilino)pyrimidin-4-yl]amino]phenol
PubChem CID3008640
Molecular FormulaC16H14N4O2
Molecular Weight294.31 g/mol
Exact Mass294.11
IUPAC Name4-[[2-(4-hydroxyanilino)pyrimidin-4-yl]amino]phenol
SMILESOc1ccc(Nc2ccnc(Nc3ccc(O)cc3)n2)cc1
InChIInChI=1S/C16H14N4O2/c21-13-5-1-11(2-6-13)18-15-9-10-17-16(20-15)19-12-3-7-14(22)8-4-12/h1-10,21-22H,(H2,17,18,19,20)
InChIKeyWMFAUJHWHPFJDR-UHFFFAOYSA-N
XLogP3.38
TPSA90.30 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 53.38
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)pyrimidin-4-yl]amino]phenol?
The IUPAC name of 4-[[2-(4-hydroxyanilino)pyrimidin-4-yl]amino]phenol (CID 3008640) is 4-[[2-(4-hydroxyanilino)pyrimidin-4-yl]amino]phenol.
What is the SMILES notation for 4-[[2-(4-hydroxyanilino)pyrimidin-4-yl]amino]phenol?
The canonical SMILES for 4-[[2-(4-hydroxyanilino)pyrimidin-4-yl]amino]phenol is Oc1ccc(Nc2ccnc(Nc3ccc(O)cc3)n2)cc1.
What is the InChIKey of 4-[[2-(4-hydroxyanilino)pyrimidin-4-yl]amino]phenol?
The InChIKey is WMFAUJHWHPFJDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O2/c21-13-5-1-11(2-6-13)18-15-9-10-17-16(20-15)19-12-3-7-14(22)8-4-12/h1-10,21-22H,(H2,17,18,19,20).
What are the key properties of 4-[[2-(4-hydroxyanilino)pyrimidin-4-yl]amino]phenol?
4-[[2-(4-hydroxyanilino)pyrimidin-4-yl]amino]phenol has a molecular weight of 294.31 g/mol, XLogP of 3.38, 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)pyrimidin-4-yl]amino]phenol is sourced from PubChem (CID 3008640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).