2-[5-(3,4-dimethoxyphenyl)pyrimidin-4-yl]-5-ethoxyphenol

C20H20N2O4 — CID 4895475

IUPAC2-[5-(3,4-dimethoxyphenyl)pyrimidin-4-yl]-5-ethoxyphenol
SMILESCCOc1ccc(-c2ncncc2-c2ccc(OC)c(OC)c2)c(O)c1
InChIInChI=1S/C20H20N2O4/c1-4-26-14-6-7-15(17(23)10-14)20-16(11-21-12-22-20)13-5-8-18(24-2)19(9-13)25-3/h5-12,23H,4H2,1-3H3
InChIKeySPBHEVCDMWUUOY-UHFFFAOYSA-N
MW352.39 g/mol
LogP3.93
Rot. Bonds6

About 2-[5-(3,4-dimethoxyphenyl)pyrimidin-4-yl]-5-ethoxyphenol

2-[5-(3,4-dimethoxyphenyl)pyrimidin-4-yl]-5-ethoxyphenol (PubChem CID 4895475) has the molecular formula C20H20N2O4 and a molecular weight of 352.39 g/mol. Its IUPAC name is 2-[5-(3,4-dimethoxyphenyl)pyrimidin-4-yl]-5-ethoxyphenol.

Molecular Properties

Compound Name2-[5-(3,4-dimethoxyphenyl)pyrimidin-4-yl]-5-ethoxyphenol
PubChem CID4895475
Molecular FormulaC20H20N2O4
Molecular Weight352.39 g/mol
Exact Mass352.14
IUPAC Name2-[5-(3,4-dimethoxyphenyl)pyrimidin-4-yl]-5-ethoxyphenol
SMILESCCOc1ccc(-c2ncncc2-c2ccc(OC)c(OC)c2)c(O)c1
InChIInChI=1S/C20H20N2O4/c1-4-26-14-6-7-15(17(23)10-14)20-16(11-21-12-22-20)13-5-8-18(24-2)19(9-13)25-3/h5-12,23H,4H2,1-3H3
InChIKeySPBHEVCDMWUUOY-UHFFFAOYSA-N
XLogP3.93
TPSA73.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(3,4-dimethoxyphenyl)pyrimidin-4-yl]-5-ethoxyphenol?
The IUPAC name of 2-[5-(3,4-dimethoxyphenyl)pyrimidin-4-yl]-5-ethoxyphenol (CID 4895475) is 2-[5-(3,4-dimethoxyphenyl)pyrimidin-4-yl]-5-ethoxyphenol.
What is the SMILES notation for 2-[5-(3,4-dimethoxyphenyl)pyrimidin-4-yl]-5-ethoxyphenol?
The canonical SMILES for 2-[5-(3,4-dimethoxyphenyl)pyrimidin-4-yl]-5-ethoxyphenol is CCOc1ccc(-c2ncncc2-c2ccc(OC)c(OC)c2)c(O)c1.
What is the InChIKey of 2-[5-(3,4-dimethoxyphenyl)pyrimidin-4-yl]-5-ethoxyphenol?
The InChIKey is SPBHEVCDMWUUOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O4/c1-4-26-14-6-7-15(17(23)10-14)20-16(11-21-12-22-20)13-5-8-18(24-2)19(9-13)25-3/h5-12,23H,4H2,1-3H3.
What are the key properties of 2-[5-(3,4-dimethoxyphenyl)pyrimidin-4-yl]-5-ethoxyphenol?
2-[5-(3,4-dimethoxyphenyl)pyrimidin-4-yl]-5-ethoxyphenol has a molecular weight of 352.39 g/mol, XLogP of 3.93, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(3,4-dimethoxyphenyl)pyrimidin-4-yl]-5-ethoxyphenol is sourced from PubChem (CID 4895475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).