3-[[2-(3-hydroxyanilino)-5-methylpyrimidin-4-yl]amino]phenol

C17H16N4O2 — CID 22061056

IUPAC3-[[2-(3-hydroxyanilino)-5-methylpyrimidin-4-yl]amino]phenol
SMILESCc1cnc(Nc2cccc(O)c2)nc1Nc1cccc(O)c1
InChIInChI=1S/C17H16N4O2/c1-11-10-18-17(20-13-5-3-7-15(23)9-13)21-16(11)19-12-4-2-6-14(22)8-12/h2-10,22-23H,1H3,(H2,18,19,20,21)
InChIKeyRMDYROCMYXEILT-UHFFFAOYSA-N
MW308.34 g/mol
LogP3.68
Rot. Bonds4

About 3-[[2-(3-hydroxyanilino)-5-methylpyrimidin-4-yl]amino]phenol

3-[[2-(3-hydroxyanilino)-5-methylpyrimidin-4-yl]amino]phenol (PubChem CID 22061056) has the molecular formula C17H16N4O2 and a molecular weight of 308.34 g/mol. Its IUPAC name is 3-[[2-(3-hydroxyanilino)-5-methylpyrimidin-4-yl]amino]phenol.

Molecular Properties

Compound Name3-[[2-(3-hydroxyanilino)-5-methylpyrimidin-4-yl]amino]phenol
PubChem CID22061056
Molecular FormulaC17H16N4O2
Molecular Weight308.34 g/mol
Exact Mass308.13
IUPAC Name3-[[2-(3-hydroxyanilino)-5-methylpyrimidin-4-yl]amino]phenol
SMILESCc1cnc(Nc2cccc(O)c2)nc1Nc1cccc(O)c1
InChIInChI=1S/C17H16N4O2/c1-11-10-18-17(20-13-5-3-7-15(23)9-13)21-16(11)19-12-4-2-6-14(22)8-12/h2-10,22-23H,1H3,(H2,18,19,20,21)
InChIKeyRMDYROCMYXEILT-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

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-(3-hydroxyanilino)-5-methylpyrimidin-4-yl]amino]phenol?
The IUPAC name of 3-[[2-(3-hydroxyanilino)-5-methylpyrimidin-4-yl]amino]phenol (CID 22061056) is 3-[[2-(3-hydroxyanilino)-5-methylpyrimidin-4-yl]amino]phenol.
What is the SMILES notation for 3-[[2-(3-hydroxyanilino)-5-methylpyrimidin-4-yl]amino]phenol?
The canonical SMILES for 3-[[2-(3-hydroxyanilino)-5-methylpyrimidin-4-yl]amino]phenol is Cc1cnc(Nc2cccc(O)c2)nc1Nc1cccc(O)c1.
What is the InChIKey of 3-[[2-(3-hydroxyanilino)-5-methylpyrimidin-4-yl]amino]phenol?
The InChIKey is RMDYROCMYXEILT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O2/c1-11-10-18-17(20-13-5-3-7-15(23)9-13)21-16(11)19-12-4-2-6-14(22)8-12/h2-10,22-23H,1H3,(H2,18,19,20,21).
What are the key properties of 3-[[2-(3-hydroxyanilino)-5-methylpyrimidin-4-yl]amino]phenol?
3-[[2-(3-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 3-[[2-(3-hydroxyanilino)-5-methylpyrimidin-4-yl]amino]phenol is sourced from PubChem (CID 22061056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).