3-decyl-6-(octoxymethyl)furo[2,3-d]pyrimidin-2-one

C25H42N2O3 — CID 11704434

IUPAC3-decyl-6-(octoxymethyl)furo[2,3-d]pyrimidin-2-one
SMILESCCCCCCCCCCn1cc2cc(COCCCCCCCC)oc2nc1=O
InChIInChI=1S/C25H42N2O3/c1-3-5-7-9-11-12-13-15-17-27-20-22-19-23(30-24(22)26-25(27)28)21-29-18-16-14-10-8-6-4-2/h19-20H,3-18,21H2,1-2H3
InChIKeyXQWYYEAYNPAZJG-UHFFFAOYSA-N
MW418.62 g/mol
LogP7.01
Rot. Bonds18

About 3-decyl-6-(octoxymethyl)furo[2,3-d]pyrimidin-2-one

3-decyl-6-(octoxymethyl)furo[2,3-d]pyrimidin-2-one (PubChem CID 11704434) has the molecular formula C25H42N2O3 and a molecular weight of 418.62 g/mol. Its IUPAC name is 3-decyl-6-(octoxymethyl)furo[2,3-d]pyrimidin-2-one.

Molecular Properties

Compound Name3-decyl-6-(octoxymethyl)furo[2,3-d]pyrimidin-2-one
PubChem CID11704434
Molecular FormulaC25H42N2O3
Molecular Weight418.62 g/mol
Exact Mass418.32
IUPAC Name3-decyl-6-(octoxymethyl)furo[2,3-d]pyrimidin-2-one
SMILESCCCCCCCCCCn1cc2cc(COCCCCCCCC)oc2nc1=O
InChIInChI=1S/C25H42N2O3/c1-3-5-7-9-11-12-13-15-17-27-20-22-19-23(30-24(22)26-25(27)28)21-29-18-16-14-10-8-6-4-2/h19-20H,3-18,21H2,1-2H3
InChIKeyXQWYYEAYNPAZJG-UHFFFAOYSA-N
XLogP7.01
TPSA57.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.62
LogP ≤ 57.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-(hexoxymethyl)-3-hexylfuro[2,3-d]pyrimidin-2-one
CID 11595187
6-(butoxymethyl)-3-octylfuro[2,3-d]pyrimidin-2-one
CID 11638567
CID 11732773
CID 11732773
6-butyl-3-(methoxymethyl)furo[2,3-d]pyrimidin-2-one
CID 71474987
3-methyl-5-(octoxymethyl)-1,2-oxazole
CID 13460560
3-(2-hydroxyethoxymethyl)-6-(4-pentylphenyl)furo[2,3-d]pyrimidin-2-one
CID 5274245
6-(5-butoxypentyl)-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]furo[2,3-d]pyrimidin-2-one
CID 511678
3-methyl-5-(octoxymethyl)furan-2-carboxylic acid
CID 43620815
6-hept-1-ynyl-3-(2-hydroxyethoxymethyl)furo[2,3-d]pyrimidin-2-one
CID 6482297
3-[5-(hydroxymethyl)oxolan-2-yl]-6-tetradecylfuro[2,3-d]pyrimidin-2-one
CID 21020203
2-methyl-5-(octoxymethyl)furan
CID 21314380
3-[(2S,5R)-5-(hydroxymethyl)oxolan-2-yl]-6-(9-propoxynonyl)furo[2,3-d]pyrimidin-2-one
CID 71202189

Frequently Asked Questions

What is the IUPAC name of 3-decyl-6-(octoxymethyl)furo[2,3-d]pyrimidin-2-one?
The IUPAC name of 3-decyl-6-(octoxymethyl)furo[2,3-d]pyrimidin-2-one (CID 11704434) is 3-decyl-6-(octoxymethyl)furo[2,3-d]pyrimidin-2-one.
What is the SMILES notation for 3-decyl-6-(octoxymethyl)furo[2,3-d]pyrimidin-2-one?
The canonical SMILES for 3-decyl-6-(octoxymethyl)furo[2,3-d]pyrimidin-2-one is CCCCCCCCCCn1cc2cc(COCCCCCCCC)oc2nc1=O.
What is the InChIKey of 3-decyl-6-(octoxymethyl)furo[2,3-d]pyrimidin-2-one?
The InChIKey is XQWYYEAYNPAZJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H42N2O3/c1-3-5-7-9-11-12-13-15-17-27-20-22-19-23(30-24(22)26-25(27)28)21-29-18-16-14-10-8-6-4-2/h19-20H,3-18,21H2,1-2H3.
What are the key properties of 3-decyl-6-(octoxymethyl)furo[2,3-d]pyrimidin-2-one?
3-decyl-6-(octoxymethyl)furo[2,3-d]pyrimidin-2-one has a molecular weight of 418.62 g/mol, XLogP of 7.01, 18 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-decyl-6-(octoxymethyl)furo[2,3-d]pyrimidin-2-one is sourced from PubChem (CID 11704434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).