(4-methylphenyl) 2-(4,6-dimethoxypyrimidin-2-yl)oxybenzoate

C20H18N2O5 — CID 1020609

IUPAC(4-methylphenyl) 2-(4,6-dimethoxypyrimidin-2-yl)oxybenzoate
SMILESCOc1cc(OC)nc(Oc2ccccc2C(=O)Oc2ccc(C)cc2)n1
InChIInChI=1S/C20H18N2O5/c1-13-8-10-14(11-9-13)26-19(23)15-6-4-5-7-16(15)27-20-21-17(24-2)12-18(22-20)25-3/h4-12H,1-3H3
InChIKeyIXFVFOGZYXVQIV-UHFFFAOYSA-N
MW366.37 g/mol
LogP3.81
Rot. Bonds6

About (4-methylphenyl) 2-(4,6-dimethoxypyrimidin-2-yl)oxybenzoate

(4-methylphenyl) 2-(4,6-dimethoxypyrimidin-2-yl)oxybenzoate (PubChem CID 1020609) has the molecular formula C20H18N2O5 and a molecular weight of 366.37 g/mol. Its IUPAC name is (4-methylphenyl) 2-(4,6-dimethoxypyrimidin-2-yl)oxybenzoate.

Molecular Properties

Compound Name(4-methylphenyl) 2-(4,6-dimethoxypyrimidin-2-yl)oxybenzoate
PubChem CID1020609
Molecular FormulaC20H18N2O5
Molecular Weight366.37 g/mol
Exact Mass366.12
IUPAC Name(4-methylphenyl) 2-(4,6-dimethoxypyrimidin-2-yl)oxybenzoate
SMILESCOc1cc(OC)nc(Oc2ccccc2C(=O)Oc2ccc(C)cc2)n1
InChIInChI=1S/C20H18N2O5/c1-13-8-10-14(11-9-13)26-19(23)15-6-4-5-7-16(15)27-20-21-17(24-2)12-18(22-20)25-3/h4-12H,1-3H3
InChIKeyIXFVFOGZYXVQIV-UHFFFAOYSA-N
XLogP3.81
TPSA79.77 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.37
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl) 2-(4,6-dimethoxypyrimidin-2-yl)oxybenzoate?
The IUPAC name of (4-methylphenyl) 2-(4,6-dimethoxypyrimidin-2-yl)oxybenzoate (CID 1020609) is (4-methylphenyl) 2-(4,6-dimethoxypyrimidin-2-yl)oxybenzoate.
What is the SMILES notation for (4-methylphenyl) 2-(4,6-dimethoxypyrimidin-2-yl)oxybenzoate?
The canonical SMILES for (4-methylphenyl) 2-(4,6-dimethoxypyrimidin-2-yl)oxybenzoate is COc1cc(OC)nc(Oc2ccccc2C(=O)Oc2ccc(C)cc2)n1.
What is the InChIKey of (4-methylphenyl) 2-(4,6-dimethoxypyrimidin-2-yl)oxybenzoate?
The InChIKey is IXFVFOGZYXVQIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O5/c1-13-8-10-14(11-9-13)26-19(23)15-6-4-5-7-16(15)27-20-21-17(24-2)12-18(22-20)25-3/h4-12H,1-3H3.
What are the key properties of (4-methylphenyl) 2-(4,6-dimethoxypyrimidin-2-yl)oxybenzoate?
(4-methylphenyl) 2-(4,6-dimethoxypyrimidin-2-yl)oxybenzoate has a molecular weight of 366.37 g/mol, XLogP of 3.81, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl) 2-(4,6-dimethoxypyrimidin-2-yl)oxybenzoate is sourced from PubChem (CID 1020609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).