4-[[4-[3-(methylamino)phenyl]pyrimidin-2-yl]amino]phenol

C17H16N4O — CID 11500264

IUPAC4-[[4-[3-(methylamino)phenyl]pyrimidin-2-yl]amino]phenol
SMILESCNc1cccc(-c2ccnc(Nc3ccc(O)cc3)n2)c1
InChIInChI=1S/C17H16N4O/c1-18-14-4-2-3-12(11-14)16-9-10-19-17(21-16)20-13-5-7-15(22)8-6-13/h2-11,18,22H,1H3,(H,19,20,21)
InChIKeyVWJOTIHLTSPRPF-UHFFFAOYSA-N
MW292.34 g/mol
LogP3.63
Rot. Bonds4

About 4-[[4-[3-(methylamino)phenyl]pyrimidin-2-yl]amino]phenol

4-[[4-[3-(methylamino)phenyl]pyrimidin-2-yl]amino]phenol (PubChem CID 11500264) has the molecular formula C17H16N4O and a molecular weight of 292.34 g/mol. Its IUPAC name is 4-[[4-[3-(methylamino)phenyl]pyrimidin-2-yl]amino]phenol.

Molecular Properties

Compound Name4-[[4-[3-(methylamino)phenyl]pyrimidin-2-yl]amino]phenol
PubChem CID11500264
Molecular FormulaC17H16N4O
Molecular Weight292.34 g/mol
Exact Mass292.13
IUPAC Name4-[[4-[3-(methylamino)phenyl]pyrimidin-2-yl]amino]phenol
SMILESCNc1cccc(-c2ccnc(Nc3ccc(O)cc3)n2)c1
InChIInChI=1S/C17H16N4O/c1-18-14-4-2-3-12(11-14)16-9-10-19-17(21-16)20-13-5-7-15(22)8-6-13/h2-11,18,22H,1H3,(H,19,20,21)
InChIKeyVWJOTIHLTSPRPF-UHFFFAOYSA-N
XLogP3.63
TPSA70.07 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 53.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-[[4-[3-(methylamino)phenyl]pyrimidin-2-yl]amino]phenol?
The IUPAC name of 4-[[4-[3-(methylamino)phenyl]pyrimidin-2-yl]amino]phenol (CID 11500264) is 4-[[4-[3-(methylamino)phenyl]pyrimidin-2-yl]amino]phenol.
What is the SMILES notation for 4-[[4-[3-(methylamino)phenyl]pyrimidin-2-yl]amino]phenol?
The canonical SMILES for 4-[[4-[3-(methylamino)phenyl]pyrimidin-2-yl]amino]phenol is CNc1cccc(-c2ccnc(Nc3ccc(O)cc3)n2)c1.
What is the InChIKey of 4-[[4-[3-(methylamino)phenyl]pyrimidin-2-yl]amino]phenol?
The InChIKey is VWJOTIHLTSPRPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O/c1-18-14-4-2-3-12(11-14)16-9-10-19-17(21-16)20-13-5-7-15(22)8-6-13/h2-11,18,22H,1H3,(H,19,20,21).
What are the key properties of 4-[[4-[3-(methylamino)phenyl]pyrimidin-2-yl]amino]phenol?
4-[[4-[3-(methylamino)phenyl]pyrimidin-2-yl]amino]phenol has a molecular weight of 292.34 g/mol, XLogP of 3.63, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[3-(methylamino)phenyl]pyrimidin-2-yl]amino]phenol is sourced from PubChem (CID 11500264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).