methyl 3-methoxy-4-(pyrimidin-2-ylmethoxy)benzoate

C14H14N2O4 — CID 121407506

IUPACmethyl 3-methoxy-4-(pyrimidin-2-ylmethoxy)benzoate
SMILESCOC(=O)c1ccc(OCc2ncccn2)c(OC)c1
InChIInChI=1S/C14H14N2O4/c1-18-12-8-10(14(17)19-2)4-5-11(12)20-9-13-15-6-3-7-16-13/h3-8H,9H2,1-2H3
InChIKeyQFJKVURILHJNGM-UHFFFAOYSA-N
MW274.28 g/mol
LogP1.85
Rot. Bonds5

About methyl 3-methoxy-4-(pyrimidin-2-ylmethoxy)benzoate

methyl 3-methoxy-4-(pyrimidin-2-ylmethoxy)benzoate (PubChem CID 121407506) has the molecular formula C14H14N2O4 and a molecular weight of 274.28 g/mol. Its IUPAC name is methyl 3-methoxy-4-(pyrimidin-2-ylmethoxy)benzoate.

Molecular Properties

Compound Namemethyl 3-methoxy-4-(pyrimidin-2-ylmethoxy)benzoate
PubChem CID121407506
Molecular FormulaC14H14N2O4
Molecular Weight274.28 g/mol
Exact Mass274.10
IUPAC Namemethyl 3-methoxy-4-(pyrimidin-2-ylmethoxy)benzoate
SMILESCOC(=O)c1ccc(OCc2ncccn2)c(OC)c1
InChIInChI=1S/C14H14N2O4/c1-18-12-8-10(14(17)19-2)4-5-11(12)20-9-13-15-6-3-7-16-13/h3-8H,9H2,1-2H3
InChIKeyQFJKVURILHJNGM-UHFFFAOYSA-N
XLogP1.85
TPSA70.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.28
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-methoxy-4-(pyrimidin-2-ylmethoxy)benzoate?
The IUPAC name of methyl 3-methoxy-4-(pyrimidin-2-ylmethoxy)benzoate (CID 121407506) is methyl 3-methoxy-4-(pyrimidin-2-ylmethoxy)benzoate.
What is the SMILES notation for methyl 3-methoxy-4-(pyrimidin-2-ylmethoxy)benzoate?
The canonical SMILES for methyl 3-methoxy-4-(pyrimidin-2-ylmethoxy)benzoate is COC(=O)c1ccc(OCc2ncccn2)c(OC)c1.
What is the InChIKey of methyl 3-methoxy-4-(pyrimidin-2-ylmethoxy)benzoate?
The InChIKey is QFJKVURILHJNGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O4/c1-18-12-8-10(14(17)19-2)4-5-11(12)20-9-13-15-6-3-7-16-13/h3-8H,9H2,1-2H3.
What are the key properties of methyl 3-methoxy-4-(pyrimidin-2-ylmethoxy)benzoate?
methyl 3-methoxy-4-(pyrimidin-2-ylmethoxy)benzoate has a molecular weight of 274.28 g/mol, XLogP of 1.85, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methoxy-4-(pyrimidin-2-ylmethoxy)benzoate is sourced from PubChem (CID 121407506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).