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

C22H18N4O2 — CID 22060237

IUPAC3-[[2-(3-hydroxyanilino)-5-phenylpyrimidin-4-yl]amino]phenol
SMILESOc1cccc(Nc2ncc(-c3ccccc3)c(Nc3cccc(O)c3)n2)c1
InChIInChI=1S/C22H18N4O2/c27-18-10-4-8-16(12-18)24-21-20(15-6-2-1-3-7-15)14-23-22(26-21)25-17-9-5-11-19(28)13-17/h1-14,27-28H,(H2,23,24,25,26)
InChIKeyHEOCDBRYUXIDKY-UHFFFAOYSA-N
MW370.41 g/mol
LogP5.04
Rot. Bonds5

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

3-[[2-(3-hydroxyanilino)-5-phenylpyrimidin-4-yl]amino]phenol (PubChem CID 22060237) has the molecular formula C22H18N4O2 and a molecular weight of 370.41 g/mol. Its IUPAC name is 3-[[2-(3-hydroxyanilino)-5-phenylpyrimidin-4-yl]amino]phenol.

Molecular Properties

Compound Name3-[[2-(3-hydroxyanilino)-5-phenylpyrimidin-4-yl]amino]phenol
PubChem CID22060237
Molecular FormulaC22H18N4O2
Molecular Weight370.41 g/mol
Exact Mass370.14
IUPAC Name3-[[2-(3-hydroxyanilino)-5-phenylpyrimidin-4-yl]amino]phenol
SMILESOc1cccc(Nc2ncc(-c3ccccc3)c(Nc3cccc(O)c3)n2)c1
InChIInChI=1S/C22H18N4O2/c27-18-10-4-8-16(12-18)24-21-20(15-6-2-1-3-7-15)14-23-22(26-21)25-17-9-5-11-19(28)13-17/h1-14,27-28H,(H2,23,24,25,26)
InChIKeyHEOCDBRYUXIDKY-UHFFFAOYSA-N
XLogP5.04
TPSA90.30 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.41
LogP ≤ 55.04
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-phenylpyrimidin-4-yl]amino]phenol?
The IUPAC name of 3-[[2-(3-hydroxyanilino)-5-phenylpyrimidin-4-yl]amino]phenol (CID 22060237) is 3-[[2-(3-hydroxyanilino)-5-phenylpyrimidin-4-yl]amino]phenol.
What is the SMILES notation for 3-[[2-(3-hydroxyanilino)-5-phenylpyrimidin-4-yl]amino]phenol?
The canonical SMILES for 3-[[2-(3-hydroxyanilino)-5-phenylpyrimidin-4-yl]amino]phenol is Oc1cccc(Nc2ncc(-c3ccccc3)c(Nc3cccc(O)c3)n2)c1.
What is the InChIKey of 3-[[2-(3-hydroxyanilino)-5-phenylpyrimidin-4-yl]amino]phenol?
The InChIKey is HEOCDBRYUXIDKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O2/c27-18-10-4-8-16(12-18)24-21-20(15-6-2-1-3-7-15)14-23-22(26-21)25-17-9-5-11-19(28)13-17/h1-14,27-28H,(H2,23,24,25,26).
What are the key properties of 3-[[2-(3-hydroxyanilino)-5-phenylpyrimidin-4-yl]amino]phenol?
3-[[2-(3-hydroxyanilino)-5-phenylpyrimidin-4-yl]amino]phenol has a molecular weight of 370.41 g/mol, XLogP of 5.04, 5 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-phenylpyrimidin-4-yl]amino]phenol is sourced from PubChem (CID 22060237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).