3-[5-[2-(4-phenoxyphenoxy)pyrimidin-4-yl]pyrimidin-2-yl]oxyphenol

C26H18N4O4 — CID 173285664

IUPAC3-[5-[2-(4-phenoxyphenoxy)pyrimidin-4-yl]pyrimidin-2-yl]oxyphenol
SMILESOc1cccc(Oc2ncc(-c3ccnc(Oc4ccc(Oc5ccccc5)cc4)n3)cn2)c1
InChIInChI=1S/C26H18N4O4/c31-19-5-4-8-23(15-19)34-25-28-16-18(17-29-25)24-13-14-27-26(30-24)33-22-11-9-21(10-12-22)32-20-6-2-1-3-7-20/h1-17,31H
InChIKeyPKCIITDNDPGNOD-UHFFFAOYSA-N
MW450.45 g/mol
LogP6.02
Rot. Bonds7

About 3-[5-[2-(4-phenoxyphenoxy)pyrimidin-4-yl]pyrimidin-2-yl]oxyphenol

3-[5-[2-(4-phenoxyphenoxy)pyrimidin-4-yl]pyrimidin-2-yl]oxyphenol (PubChem CID 173285664) has the molecular formula C26H18N4O4 and a molecular weight of 450.45 g/mol. Its IUPAC name is 3-[5-[2-(4-phenoxyphenoxy)pyrimidin-4-yl]pyrimidin-2-yl]oxyphenol.

Molecular Properties

Compound Name3-[5-[2-(4-phenoxyphenoxy)pyrimidin-4-yl]pyrimidin-2-yl]oxyphenol
PubChem CID173285664
Molecular FormulaC26H18N4O4
Molecular Weight450.45 g/mol
Exact Mass450.13
IUPAC Name3-[5-[2-(4-phenoxyphenoxy)pyrimidin-4-yl]pyrimidin-2-yl]oxyphenol
SMILESOc1cccc(Oc2ncc(-c3ccnc(Oc4ccc(Oc5ccccc5)cc4)n3)cn2)c1
InChIInChI=1S/C26H18N4O4/c31-19-5-4-8-23(15-19)34-25-28-16-18(17-29-25)24-13-14-27-26(30-24)33-22-11-9-21(10-12-22)32-20-6-2-1-3-7-20/h1-17,31H
InChIKeyPKCIITDNDPGNOD-UHFFFAOYSA-N
XLogP6.02
TPSA99.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.45
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[2-(4-phenoxyphenoxy)pyrimidin-4-yl]pyrimidin-2-yl]oxyphenol?
The IUPAC name of 3-[5-[2-(4-phenoxyphenoxy)pyrimidin-4-yl]pyrimidin-2-yl]oxyphenol (CID 173285664) is 3-[5-[2-(4-phenoxyphenoxy)pyrimidin-4-yl]pyrimidin-2-yl]oxyphenol.
What is the SMILES notation for 3-[5-[2-(4-phenoxyphenoxy)pyrimidin-4-yl]pyrimidin-2-yl]oxyphenol?
The canonical SMILES for 3-[5-[2-(4-phenoxyphenoxy)pyrimidin-4-yl]pyrimidin-2-yl]oxyphenol is Oc1cccc(Oc2ncc(-c3ccnc(Oc4ccc(Oc5ccccc5)cc4)n3)cn2)c1.
What is the InChIKey of 3-[5-[2-(4-phenoxyphenoxy)pyrimidin-4-yl]pyrimidin-2-yl]oxyphenol?
The InChIKey is PKCIITDNDPGNOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18N4O4/c31-19-5-4-8-23(15-19)34-25-28-16-18(17-29-25)24-13-14-27-26(30-24)33-22-11-9-21(10-12-22)32-20-6-2-1-3-7-20/h1-17,31H.
What are the key properties of 3-[5-[2-(4-phenoxyphenoxy)pyrimidin-4-yl]pyrimidin-2-yl]oxyphenol?
3-[5-[2-(4-phenoxyphenoxy)pyrimidin-4-yl]pyrimidin-2-yl]oxyphenol has a molecular weight of 450.45 g/mol, XLogP of 6.02, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[2-(4-phenoxyphenoxy)pyrimidin-4-yl]pyrimidin-2-yl]oxyphenol is sourced from PubChem (CID 173285664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).