5-[3-(2,4-dioxopyrimidin-1-yl)quinolin-6-yl]oxypentanal

C18H17N3O4 — CID 135261925

IUPAC5-[3-(2,4-dioxopyrimidin-1-yl)quinolin-6-yl]oxypentanal
SMILESO=CCCCCOc1ccc2ncc(-n3ccc(=O)[nH]c3=O)cc2c1
InChIInChI=1S/C18H17N3O4/c22-8-2-1-3-9-25-15-4-5-16-13(11-15)10-14(12-19-16)21-7-6-17(23)20-18(21)24/h4-8,10-12H,1-3,9H2,(H,20,23,24)
InChIKeyINUUNGMAQKVCAC-UHFFFAOYSA-N
MW339.35 g/mol
LogP1.82
Rot. Bonds7

About 5-[3-(2,4-dioxopyrimidin-1-yl)quinolin-6-yl]oxypentanal

5-[3-(2,4-dioxopyrimidin-1-yl)quinolin-6-yl]oxypentanal (PubChem CID 135261925) has the molecular formula C18H17N3O4 and a molecular weight of 339.35 g/mol. Its IUPAC name is 5-[3-(2,4-dioxopyrimidin-1-yl)quinolin-6-yl]oxypentanal.

Molecular Properties

Compound Name5-[3-(2,4-dioxopyrimidin-1-yl)quinolin-6-yl]oxypentanal
PubChem CID135261925
Molecular FormulaC18H17N3O4
Molecular Weight339.35 g/mol
Exact Mass339.12
IUPAC Name5-[3-(2,4-dioxopyrimidin-1-yl)quinolin-6-yl]oxypentanal
SMILESO=CCCCCOc1ccc2ncc(-n3ccc(=O)[nH]c3=O)cc2c1
InChIInChI=1S/C18H17N3O4/c22-8-2-1-3-9-25-15-4-5-16-13(11-15)10-14(12-19-16)21-7-6-17(23)20-18(21)24/h4-8,10-12H,1-3,9H2,(H,20,23,24)
InChIKeyINUUNGMAQKVCAC-UHFFFAOYSA-N
XLogP1.82
TPSA94.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.35
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(4-butoxy-2-methylphenyl)pyrimidine-2,4-dione
CID 166036133
2-[7-(4-butylphenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[3-[3-[3-(2,4-dioxopyrimidin-1-yl)quinolin-6-yl]oxypropoxy]propyl]acetamide
CID 142409493
1-[6-(5-hydroxypentoxy)quinolin-3-yl]pyridine-2,4-dione
CID 158985413
1-(2-piperidin-4-ylindazol-5-yl)pyrimidine-2,4-dione
CID 170350224
tert-butyl N-[3-[3-[3-(2,4-dioxopyrimidin-1-yl)quinolin-5-yl]oxypropoxy]propyl]carbamate
CID 135279148
6-(2-oxochromen-7-yl)oxyhexanal
CID 11414285
1-(2-methylsulfanylpyrimidin-5-yl)pyrimidine-2,4-dione
CID 142487376
1-(3-methoxyphenyl)pyrimidine-2,4-dione
CID 121216485
1-[5-(4-aminophenoxy)pentyl]pyrimidine-2,4-dione
CID 71722725
1-quinolin-6-yl-2-sulfanylidenepyrimidin-4-one
CID 62635297
6-ethoxy-7-(3-methoxyquinolin-6-yl)-9H-purin-8-one
CID 126504755
3-(2,4-dioxopyrimidin-1-yl)benzoic acid
CID 83487310

Frequently Asked Questions

What is the IUPAC name of 5-[3-(2,4-dioxopyrimidin-1-yl)quinolin-6-yl]oxypentanal?
The IUPAC name of 5-[3-(2,4-dioxopyrimidin-1-yl)quinolin-6-yl]oxypentanal (CID 135261925) is 5-[3-(2,4-dioxopyrimidin-1-yl)quinolin-6-yl]oxypentanal.
What is the SMILES notation for 5-[3-(2,4-dioxopyrimidin-1-yl)quinolin-6-yl]oxypentanal?
The canonical SMILES for 5-[3-(2,4-dioxopyrimidin-1-yl)quinolin-6-yl]oxypentanal is O=CCCCCOc1ccc2ncc(-n3ccc(=O)[nH]c3=O)cc2c1.
What is the InChIKey of 5-[3-(2,4-dioxopyrimidin-1-yl)quinolin-6-yl]oxypentanal?
The InChIKey is INUUNGMAQKVCAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O4/c22-8-2-1-3-9-25-15-4-5-16-13(11-15)10-14(12-19-16)21-7-6-17(23)20-18(21)24/h4-8,10-12H,1-3,9H2,(H,20,23,24).
What are the key properties of 5-[3-(2,4-dioxopyrimidin-1-yl)quinolin-6-yl]oxypentanal?
5-[3-(2,4-dioxopyrimidin-1-yl)quinolin-6-yl]oxypentanal has a molecular weight of 339.35 g/mol, XLogP of 1.82, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(2,4-dioxopyrimidin-1-yl)quinolin-6-yl]oxypentanal is sourced from PubChem (CID 135261925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).