(2-methoxy-6-methylpyrimidin-4-yl) benzoate

C13H12N2O3 — CID 14117590

IUPAC(2-methoxy-6-methylpyrimidin-4-yl) benzoate
SMILESCOc1nc(C)cc(OC(=O)c2ccccc2)n1
InChIInChI=1S/C13H12N2O3/c1-9-8-11(15-13(14-9)17-2)18-12(16)10-6-4-3-5-7-10/h3-8H,1-2H3
InChIKeyUCTGORGVSMLZOV-UHFFFAOYSA-N
MW244.25 g/mol
LogP2.01
Rot. Bonds3

About (2-methoxy-6-methylpyrimidin-4-yl) benzoate

(2-methoxy-6-methylpyrimidin-4-yl) benzoate (PubChem CID 14117590) has the molecular formula C13H12N2O3 and a molecular weight of 244.25 g/mol. Its IUPAC name is (2-methoxy-6-methylpyrimidin-4-yl) benzoate.

Molecular Properties

Compound Name(2-methoxy-6-methylpyrimidin-4-yl) benzoate
PubChem CID14117590
Molecular FormulaC13H12N2O3
Molecular Weight244.25 g/mol
Exact Mass244.08
IUPAC Name(2-methoxy-6-methylpyrimidin-4-yl) benzoate
SMILESCOc1nc(C)cc(OC(=O)c2ccccc2)n1
InChIInChI=1S/C13H12N2O3/c1-9-8-11(15-13(14-9)17-2)18-12(16)10-6-4-3-5-7-10/h3-8H,1-2H3
InChIKeyUCTGORGVSMLZOV-UHFFFAOYSA-N
XLogP2.01
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.25
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2-methoxy-6-methylpyrimidin-4-yl) benzoate?
The IUPAC name of (2-methoxy-6-methylpyrimidin-4-yl) benzoate (CID 14117590) is (2-methoxy-6-methylpyrimidin-4-yl) benzoate.
What is the SMILES notation for (2-methoxy-6-methylpyrimidin-4-yl) benzoate?
The canonical SMILES for (2-methoxy-6-methylpyrimidin-4-yl) benzoate is COc1nc(C)cc(OC(=O)c2ccccc2)n1.
What is the InChIKey of (2-methoxy-6-methylpyrimidin-4-yl) benzoate?
The InChIKey is UCTGORGVSMLZOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O3/c1-9-8-11(15-13(14-9)17-2)18-12(16)10-6-4-3-5-7-10/h3-8H,1-2H3.
What are the key properties of (2-methoxy-6-methylpyrimidin-4-yl) benzoate?
(2-methoxy-6-methylpyrimidin-4-yl) benzoate has a molecular weight of 244.25 g/mol, XLogP of 2.01, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methoxy-6-methylpyrimidin-4-yl) benzoate is sourced from PubChem (CID 14117590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).