4-[2-(4-butoxyphenyl)pyrimidin-5-yl]phenol

C20H20N2O2 — CID 621975

IUPAC4-[2-(4-butoxyphenyl)pyrimidin-5-yl]phenol
SMILESCCCCOc1ccc(-c2ncc(-c3ccc(O)cc3)cn2)cc1
InChIInChI=1S/C20H20N2O2/c1-2-3-12-24-19-10-6-16(7-11-19)20-21-13-17(14-22-20)15-4-8-18(23)9-5-15/h4-11,13-14,23H,2-3,12H2,1H3
InChIKeyCNDUVHIFNJWFPD-UHFFFAOYSA-N
MW320.39 g/mol
LogP4.70
Rot. Bonds6

About 4-[2-(4-butoxyphenyl)pyrimidin-5-yl]phenol

4-[2-(4-butoxyphenyl)pyrimidin-5-yl]phenol (PubChem CID 621975) has the molecular formula C20H20N2O2 and a molecular weight of 320.39 g/mol. Its IUPAC name is 4-[2-(4-butoxyphenyl)pyrimidin-5-yl]phenol.

Molecular Properties

Compound Name4-[2-(4-butoxyphenyl)pyrimidin-5-yl]phenol
PubChem CID621975
Molecular FormulaC20H20N2O2
Molecular Weight320.39 g/mol
Exact Mass320.15
IUPAC Name4-[2-(4-butoxyphenyl)pyrimidin-5-yl]phenol
SMILESCCCCOc1ccc(-c2ncc(-c3ccc(O)cc3)cn2)cc1
InChIInChI=1S/C20H20N2O2/c1-2-3-12-24-19-10-6-16(7-11-19)20-21-13-17(14-22-20)15-4-8-18(23)9-5-15/h4-11,13-14,23H,2-3,12H2,1H3
InChIKeyCNDUVHIFNJWFPD-UHFFFAOYSA-N
XLogP4.70
TPSA55.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-butoxyphenyl)pyrimidin-5-yl]phenol?
The IUPAC name of 4-[2-(4-butoxyphenyl)pyrimidin-5-yl]phenol (CID 621975) is 4-[2-(4-butoxyphenyl)pyrimidin-5-yl]phenol.
What is the SMILES notation for 4-[2-(4-butoxyphenyl)pyrimidin-5-yl]phenol?
The canonical SMILES for 4-[2-(4-butoxyphenyl)pyrimidin-5-yl]phenol is CCCCOc1ccc(-c2ncc(-c3ccc(O)cc3)cn2)cc1.
What is the InChIKey of 4-[2-(4-butoxyphenyl)pyrimidin-5-yl]phenol?
The InChIKey is CNDUVHIFNJWFPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O2/c1-2-3-12-24-19-10-6-16(7-11-19)20-21-13-17(14-22-20)15-4-8-18(23)9-5-15/h4-11,13-14,23H,2-3,12H2,1H3.
What are the key properties of 4-[2-(4-butoxyphenyl)pyrimidin-5-yl]phenol?
4-[2-(4-butoxyphenyl)pyrimidin-5-yl]phenol has a molecular weight of 320.39 g/mol, XLogP of 4.70, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-butoxyphenyl)pyrimidin-5-yl]phenol is sourced from PubChem (CID 621975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).