1,3-dibutyl-2,6-dioxopyrimidine-4-carbaldehyde

C13H20N2O3 — CID 89063587

IUPAC1,3-dibutyl-2,6-dioxopyrimidine-4-carbaldehyde
SMILESCCCCn1c(C=O)cc(=O)n(CCCC)c1=O
InChIInChI=1S/C13H20N2O3/c1-3-5-7-14-11(10-16)9-12(17)15(13(14)18)8-6-4-2/h9-10H,3-8H2,1-2H3
InChIKeyVYKNZHKFLYYCSK-UHFFFAOYSA-N
MW252.31 g/mol
LogP1.42
Rot. Bonds7

About 1,3-dibutyl-2,6-dioxopyrimidine-4-carbaldehyde

1,3-dibutyl-2,6-dioxopyrimidine-4-carbaldehyde (PubChem CID 89063587) has the molecular formula C13H20N2O3 and a molecular weight of 252.31 g/mol. Its IUPAC name is 1,3-dibutyl-2,6-dioxopyrimidine-4-carbaldehyde.

Molecular Properties

Compound Name1,3-dibutyl-2,6-dioxopyrimidine-4-carbaldehyde
PubChem CID89063587
Molecular FormulaC13H20N2O3
Molecular Weight252.31 g/mol
Exact Mass252.15
IUPAC Name1,3-dibutyl-2,6-dioxopyrimidine-4-carbaldehyde
SMILESCCCCn1c(C=O)cc(=O)n(CCCC)c1=O
InChIInChI=1S/C13H20N2O3/c1-3-5-7-14-11(10-16)9-12(17)15(13(14)18)8-6-4-2/h9-10H,3-8H2,1-2H3
InChIKeyVYKNZHKFLYYCSK-UHFFFAOYSA-N
XLogP1.42
TPSA61.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 51.42
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 1,3-dibutyl-2,6-dioxopyrimidine-4-carbaldehyde?
The IUPAC name of 1,3-dibutyl-2,6-dioxopyrimidine-4-carbaldehyde (CID 89063587) is 1,3-dibutyl-2,6-dioxopyrimidine-4-carbaldehyde.
What is the SMILES notation for 1,3-dibutyl-2,6-dioxopyrimidine-4-carbaldehyde?
The canonical SMILES for 1,3-dibutyl-2,6-dioxopyrimidine-4-carbaldehyde is CCCCn1c(C=O)cc(=O)n(CCCC)c1=O.
What is the InChIKey of 1,3-dibutyl-2,6-dioxopyrimidine-4-carbaldehyde?
The InChIKey is VYKNZHKFLYYCSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3/c1-3-5-7-14-11(10-16)9-12(17)15(13(14)18)8-6-4-2/h9-10H,3-8H2,1-2H3.
What are the key properties of 1,3-dibutyl-2,6-dioxopyrimidine-4-carbaldehyde?
1,3-dibutyl-2,6-dioxopyrimidine-4-carbaldehyde has a molecular weight of 252.31 g/mol, XLogP of 1.42, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dibutyl-2,6-dioxopyrimidine-4-carbaldehyde is sourced from PubChem (CID 89063587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).