3,4-dimethoxy-2-pyrimidin-2-yloxybenzoic acid

C13H12N2O5 — CID 67582885

IUPAC3,4-dimethoxy-2-pyrimidin-2-yloxybenzoic acid
SMILESCOc1ccc(C(=O)O)c(Oc2ncccn2)c1OC
InChIInChI=1S/C13H12N2O5/c1-18-9-5-4-8(12(16)17)10(11(9)19-2)20-13-14-6-3-7-15-13/h3-7H,1-2H3,(H,16,17)
InChIKeyBIOYHAVGQMAFEP-UHFFFAOYSA-N
MW276.25 g/mol
LogP1.98
Rot. Bonds5

About 3,4-dimethoxy-2-pyrimidin-2-yloxybenzoic acid

3,4-dimethoxy-2-pyrimidin-2-yloxybenzoic acid (PubChem CID 67582885) has the molecular formula C13H12N2O5 and a molecular weight of 276.25 g/mol. Its IUPAC name is 3,4-dimethoxy-2-pyrimidin-2-yloxybenzoic acid.

Molecular Properties

Compound Name3,4-dimethoxy-2-pyrimidin-2-yloxybenzoic acid
PubChem CID67582885
Molecular FormulaC13H12N2O5
Molecular Weight276.25 g/mol
Exact Mass276.07
IUPAC Name3,4-dimethoxy-2-pyrimidin-2-yloxybenzoic acid
SMILESCOc1ccc(C(=O)O)c(Oc2ncccn2)c1OC
InChIInChI=1S/C13H12N2O5/c1-18-9-5-4-8(12(16)17)10(11(9)19-2)20-13-14-6-3-7-15-13/h3-7H,1-2H3,(H,16,17)
InChIKeyBIOYHAVGQMAFEP-UHFFFAOYSA-N
XLogP1.98
TPSA90.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.25
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3,4-dimethoxy-2-pyrimidin-2-yloxybenzoic acid?
The IUPAC name of 3,4-dimethoxy-2-pyrimidin-2-yloxybenzoic acid (CID 67582885) is 3,4-dimethoxy-2-pyrimidin-2-yloxybenzoic acid.
What is the SMILES notation for 3,4-dimethoxy-2-pyrimidin-2-yloxybenzoic acid?
The canonical SMILES for 3,4-dimethoxy-2-pyrimidin-2-yloxybenzoic acid is COc1ccc(C(=O)O)c(Oc2ncccn2)c1OC.
What is the InChIKey of 3,4-dimethoxy-2-pyrimidin-2-yloxybenzoic acid?
The InChIKey is BIOYHAVGQMAFEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O5/c1-18-9-5-4-8(12(16)17)10(11(9)19-2)20-13-14-6-3-7-15-13/h3-7H,1-2H3,(H,16,17).
What are the key properties of 3,4-dimethoxy-2-pyrimidin-2-yloxybenzoic acid?
3,4-dimethoxy-2-pyrimidin-2-yloxybenzoic acid has a molecular weight of 276.25 g/mol, XLogP of 1.98, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethoxy-2-pyrimidin-2-yloxybenzoic acid is sourced from PubChem (CID 67582885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).