5-[3-(4,6-dimethoxypyrimidin-2-yl)phenyl]furan-2-carbaldehyde

C17H14N2O4 — CID 169332740

IUPAC5-[3-(4,6-dimethoxypyrimidin-2-yl)phenyl]furan-2-carbaldehyde
SMILESCOc1cc(OC)nc(-c2cccc(-c3ccc(C=O)o3)c2)n1
InChIInChI=1S/C17H14N2O4/c1-21-15-9-16(22-2)19-17(18-15)12-5-3-4-11(8-12)14-7-6-13(10-20)23-14/h3-10H,1-2H3
InChIKeyHAUMXHYKZSJAJM-UHFFFAOYSA-N
MW310.31 g/mol
LogP3.23
Rot. Bonds5

About 5-[3-(4,6-dimethoxypyrimidin-2-yl)phenyl]furan-2-carbaldehyde

5-[3-(4,6-dimethoxypyrimidin-2-yl)phenyl]furan-2-carbaldehyde (PubChem CID 169332740) has the molecular formula C17H14N2O4 and a molecular weight of 310.31 g/mol. Its IUPAC name is 5-[3-(4,6-dimethoxypyrimidin-2-yl)phenyl]furan-2-carbaldehyde.

Molecular Properties

Compound Name5-[3-(4,6-dimethoxypyrimidin-2-yl)phenyl]furan-2-carbaldehyde
PubChem CID169332740
Molecular FormulaC17H14N2O4
Molecular Weight310.31 g/mol
Exact Mass310.10
IUPAC Name5-[3-(4,6-dimethoxypyrimidin-2-yl)phenyl]furan-2-carbaldehyde
SMILESCOc1cc(OC)nc(-c2cccc(-c3ccc(C=O)o3)c2)n1
InChIInChI=1S/C17H14N2O4/c1-21-15-9-16(22-2)19-17(18-15)12-5-3-4-11(8-12)14-7-6-13(10-20)23-14/h3-10H,1-2H3
InChIKeyHAUMXHYKZSJAJM-UHFFFAOYSA-N
XLogP3.23
TPSA74.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.31
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(4,6-dimethoxypyrimidin-2-yl)phenyl]furan-2-carbaldehyde?
The IUPAC name of 5-[3-(4,6-dimethoxypyrimidin-2-yl)phenyl]furan-2-carbaldehyde (CID 169332740) is 5-[3-(4,6-dimethoxypyrimidin-2-yl)phenyl]furan-2-carbaldehyde.
What is the SMILES notation for 5-[3-(4,6-dimethoxypyrimidin-2-yl)phenyl]furan-2-carbaldehyde?
The canonical SMILES for 5-[3-(4,6-dimethoxypyrimidin-2-yl)phenyl]furan-2-carbaldehyde is COc1cc(OC)nc(-c2cccc(-c3ccc(C=O)o3)c2)n1.
What is the InChIKey of 5-[3-(4,6-dimethoxypyrimidin-2-yl)phenyl]furan-2-carbaldehyde?
The InChIKey is HAUMXHYKZSJAJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O4/c1-21-15-9-16(22-2)19-17(18-15)12-5-3-4-11(8-12)14-7-6-13(10-20)23-14/h3-10H,1-2H3.
What are the key properties of 5-[3-(4,6-dimethoxypyrimidin-2-yl)phenyl]furan-2-carbaldehyde?
5-[3-(4,6-dimethoxypyrimidin-2-yl)phenyl]furan-2-carbaldehyde has a molecular weight of 310.31 g/mol, XLogP of 3.23, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(4,6-dimethoxypyrimidin-2-yl)phenyl]furan-2-carbaldehyde is sourced from PubChem (CID 169332740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).