2-[1-oxo-6-(pyrimidin-5-ylmethoxy)-3,4-dihydro-2H-naphthalen-2-yl]acetaldehyde

C17H16N2O3 — CID 141005513

IUPAC2-[1-oxo-6-(pyrimidin-5-ylmethoxy)-3,4-dihydro-2H-naphthalen-2-yl]acetaldehyde
SMILESO=CCC1CCc2cc(OCc3cncnc3)ccc2C1=O
InChIInChI=1S/C17H16N2O3/c20-6-5-13-1-2-14-7-15(3-4-16(14)17(13)21)22-10-12-8-18-11-19-9-12/h3-4,6-9,11,13H,1-2,5,10H2
InChIKeyOFOQWWJFUKJYBD-UHFFFAOYSA-N
MW296.33 g/mol
LogP2.39
Rot. Bonds5

About 2-[1-oxo-6-(pyrimidin-5-ylmethoxy)-3,4-dihydro-2H-naphthalen-2-yl]acetaldehyde

2-[1-oxo-6-(pyrimidin-5-ylmethoxy)-3,4-dihydro-2H-naphthalen-2-yl]acetaldehyde (PubChem CID 141005513) has the molecular formula C17H16N2O3 and a molecular weight of 296.33 g/mol. Its IUPAC name is 2-[1-oxo-6-(pyrimidin-5-ylmethoxy)-3,4-dihydro-2H-naphthalen-2-yl]acetaldehyde.

Molecular Properties

Compound Name2-[1-oxo-6-(pyrimidin-5-ylmethoxy)-3,4-dihydro-2H-naphthalen-2-yl]acetaldehyde
PubChem CID141005513
Molecular FormulaC17H16N2O3
Molecular Weight296.33 g/mol
Exact Mass296.12
IUPAC Name2-[1-oxo-6-(pyrimidin-5-ylmethoxy)-3,4-dihydro-2H-naphthalen-2-yl]acetaldehyde
SMILESO=CCC1CCc2cc(OCc3cncnc3)ccc2C1=O
InChIInChI=1S/C17H16N2O3/c20-6-5-13-1-2-14-7-15(3-4-16(14)17(13)21)22-10-12-8-18-11-19-9-12/h3-4,6-9,11,13H,1-2,5,10H2
InChIKeyOFOQWWJFUKJYBD-UHFFFAOYSA-N
XLogP2.39
TPSA69.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-oxo-6-(pyrimidin-5-ylmethoxy)-3,4-dihydro-2H-naphthalen-2-yl]acetaldehyde?
The IUPAC name of 2-[1-oxo-6-(pyrimidin-5-ylmethoxy)-3,4-dihydro-2H-naphthalen-2-yl]acetaldehyde (CID 141005513) is 2-[1-oxo-6-(pyrimidin-5-ylmethoxy)-3,4-dihydro-2H-naphthalen-2-yl]acetaldehyde.
What is the SMILES notation for 2-[1-oxo-6-(pyrimidin-5-ylmethoxy)-3,4-dihydro-2H-naphthalen-2-yl]acetaldehyde?
The canonical SMILES for 2-[1-oxo-6-(pyrimidin-5-ylmethoxy)-3,4-dihydro-2H-naphthalen-2-yl]acetaldehyde is O=CCC1CCc2cc(OCc3cncnc3)ccc2C1=O.
What is the InChIKey of 2-[1-oxo-6-(pyrimidin-5-ylmethoxy)-3,4-dihydro-2H-naphthalen-2-yl]acetaldehyde?
The InChIKey is OFOQWWJFUKJYBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O3/c20-6-5-13-1-2-14-7-15(3-4-16(14)17(13)21)22-10-12-8-18-11-19-9-12/h3-4,6-9,11,13H,1-2,5,10H2.
What are the key properties of 2-[1-oxo-6-(pyrimidin-5-ylmethoxy)-3,4-dihydro-2H-naphthalen-2-yl]acetaldehyde?
2-[1-oxo-6-(pyrimidin-5-ylmethoxy)-3,4-dihydro-2H-naphthalen-2-yl]acetaldehyde has a molecular weight of 296.33 g/mol, XLogP of 2.39, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-oxo-6-(pyrimidin-5-ylmethoxy)-3,4-dihydro-2H-naphthalen-2-yl]acetaldehyde is sourced from PubChem (CID 141005513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).