4-[4-(4-hydroxyphenyl)pyrimidin-2-yl]benzaldehyde

C17H12N2O2 — CID 137199110

IUPAC4-[4-(4-hydroxyphenyl)pyrimidin-2-yl]benzaldehyde
SMILESO=Cc1ccc(-c2nccc(-c3ccc(O)cc3)n2)cc1
InChIInChI=1S/C17H12N2O2/c20-11-12-1-3-14(4-2-12)17-18-10-9-16(19-17)13-5-7-15(21)8-6-13/h1-11,21H
InChIKeyXBVAZSCITMYBIB-UHFFFAOYSA-N
MW276.30 g/mol
LogP3.33
Rot. Bonds3

About 4-[4-(4-hydroxyphenyl)pyrimidin-2-yl]benzaldehyde

4-[4-(4-hydroxyphenyl)pyrimidin-2-yl]benzaldehyde (PubChem CID 137199110) has the molecular formula C17H12N2O2 and a molecular weight of 276.30 g/mol. Its IUPAC name is 4-[4-(4-hydroxyphenyl)pyrimidin-2-yl]benzaldehyde.

Molecular Properties

Compound Name4-[4-(4-hydroxyphenyl)pyrimidin-2-yl]benzaldehyde
PubChem CID137199110
Molecular FormulaC17H12N2O2
Molecular Weight276.30 g/mol
Exact Mass276.09
IUPAC Name4-[4-(4-hydroxyphenyl)pyrimidin-2-yl]benzaldehyde
SMILESO=Cc1ccc(-c2nccc(-c3ccc(O)cc3)n2)cc1
InChIInChI=1S/C17H12N2O2/c20-11-12-1-3-14(4-2-12)17-18-10-9-16(19-17)13-5-7-15(21)8-6-13/h1-11,21H
InChIKeyXBVAZSCITMYBIB-UHFFFAOYSA-N
XLogP3.33
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.30
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-hydroxyphenyl)pyrimidin-2-yl]benzaldehyde?
The IUPAC name of 4-[4-(4-hydroxyphenyl)pyrimidin-2-yl]benzaldehyde (CID 137199110) is 4-[4-(4-hydroxyphenyl)pyrimidin-2-yl]benzaldehyde.
What is the SMILES notation for 4-[4-(4-hydroxyphenyl)pyrimidin-2-yl]benzaldehyde?
The canonical SMILES for 4-[4-(4-hydroxyphenyl)pyrimidin-2-yl]benzaldehyde is O=Cc1ccc(-c2nccc(-c3ccc(O)cc3)n2)cc1.
What is the InChIKey of 4-[4-(4-hydroxyphenyl)pyrimidin-2-yl]benzaldehyde?
The InChIKey is XBVAZSCITMYBIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N2O2/c20-11-12-1-3-14(4-2-12)17-18-10-9-16(19-17)13-5-7-15(21)8-6-13/h1-11,21H.
What are the key properties of 4-[4-(4-hydroxyphenyl)pyrimidin-2-yl]benzaldehyde?
4-[4-(4-hydroxyphenyl)pyrimidin-2-yl]benzaldehyde has a molecular weight of 276.30 g/mol, XLogP of 3.33, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-hydroxyphenyl)pyrimidin-2-yl]benzaldehyde is sourced from PubChem (CID 137199110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).