1-butan-2-yl-3,6-dimethyl-2,4-dioxopyrimidine-5-carbaldehyde

C11H16N2O3 — CID 10013867

IUPAC1-butan-2-yl-3,6-dimethyl-2,4-dioxopyrimidine-5-carbaldehyde
SMILESCCC(C)n1c(C)c(C=O)c(=O)n(C)c1=O
InChIInChI=1S/C11H16N2O3/c1-5-7(2)13-8(3)9(6-14)10(15)12(4)11(13)16/h6-7H,5H2,1-4H3
InChIKeyJIJITLXZSRQMAX-UHFFFAOYSA-N
MW224.26 g/mol
LogP0.64
Rot. Bonds3

About 1-butan-2-yl-3,6-dimethyl-2,4-dioxopyrimidine-5-carbaldehyde

1-butan-2-yl-3,6-dimethyl-2,4-dioxopyrimidine-5-carbaldehyde (PubChem CID 10013867) has the molecular formula C11H16N2O3 and a molecular weight of 224.26 g/mol. Its IUPAC name is 1-butan-2-yl-3,6-dimethyl-2,4-dioxopyrimidine-5-carbaldehyde.

Molecular Properties

Compound Name1-butan-2-yl-3,6-dimethyl-2,4-dioxopyrimidine-5-carbaldehyde
PubChem CID10013867
Molecular FormulaC11H16N2O3
Molecular Weight224.26 g/mol
Exact Mass224.12
IUPAC Name1-butan-2-yl-3,6-dimethyl-2,4-dioxopyrimidine-5-carbaldehyde
SMILESCCC(C)n1c(C)c(C=O)c(=O)n(C)c1=O
InChIInChI=1S/C11H16N2O3/c1-5-7(2)13-8(3)9(6-14)10(15)12(4)11(13)16/h6-7H,5H2,1-4H3
InChIKeyJIJITLXZSRQMAX-UHFFFAOYSA-N
XLogP0.64
TPSA61.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 50.64
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-butan-2-yl-3,6-dimethyl-2,4-dioxopyrimidine-5-carbaldehyde?
The IUPAC name of 1-butan-2-yl-3,6-dimethyl-2,4-dioxopyrimidine-5-carbaldehyde (CID 10013867) is 1-butan-2-yl-3,6-dimethyl-2,4-dioxopyrimidine-5-carbaldehyde.
What is the SMILES notation for 1-butan-2-yl-3,6-dimethyl-2,4-dioxopyrimidine-5-carbaldehyde?
The canonical SMILES for 1-butan-2-yl-3,6-dimethyl-2,4-dioxopyrimidine-5-carbaldehyde is CCC(C)n1c(C)c(C=O)c(=O)n(C)c1=O.
What is the InChIKey of 1-butan-2-yl-3,6-dimethyl-2,4-dioxopyrimidine-5-carbaldehyde?
The InChIKey is JIJITLXZSRQMAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O3/c1-5-7(2)13-8(3)9(6-14)10(15)12(4)11(13)16/h6-7H,5H2,1-4H3.
What are the key properties of 1-butan-2-yl-3,6-dimethyl-2,4-dioxopyrimidine-5-carbaldehyde?
1-butan-2-yl-3,6-dimethyl-2,4-dioxopyrimidine-5-carbaldehyde has a molecular weight of 224.26 g/mol, XLogP of 0.64, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-3,6-dimethyl-2,4-dioxopyrimidine-5-carbaldehyde is sourced from PubChem (CID 10013867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).