4-ethyl-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidine-5-carbaldehyde

C12H18N2O3 — CID 10014431

IUPAC4-ethyl-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidine-5-carbaldehyde
SMILESCCc1c(C=O)c(=O)n(C)c(=O)n1CC(C)C
InChIInChI=1S/C12H18N2O3/c1-5-10-9(7-15)11(16)13(4)12(17)14(10)6-8(2)3/h7-8H,5-6H2,1-4H3
InChIKeyBVQJLIDBOSIFRU-UHFFFAOYSA-N
MW238.29 g/mol
LogP0.58
Rot. Bonds4

About 4-ethyl-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidine-5-carbaldehyde

4-ethyl-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidine-5-carbaldehyde (PubChem CID 10014431) has the molecular formula C12H18N2O3 and a molecular weight of 238.29 g/mol. Its IUPAC name is 4-ethyl-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidine-5-carbaldehyde.

Molecular Properties

Compound Name4-ethyl-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidine-5-carbaldehyde
PubChem CID10014431
Molecular FormulaC12H18N2O3
Molecular Weight238.29 g/mol
Exact Mass238.13
IUPAC Name4-ethyl-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidine-5-carbaldehyde
SMILESCCc1c(C=O)c(=O)n(C)c(=O)n1CC(C)C
InChIInChI=1S/C12H18N2O3/c1-5-10-9(7-15)11(16)13(4)12(17)14(10)6-8(2)3/h7-8H,5-6H2,1-4H3
InChIKeyBVQJLIDBOSIFRU-UHFFFAOYSA-N
XLogP0.58
TPSA61.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 50.58
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 4-ethyl-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidine-5-carbaldehyde?
The IUPAC name of 4-ethyl-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidine-5-carbaldehyde (CID 10014431) is 4-ethyl-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidine-5-carbaldehyde.
What is the SMILES notation for 4-ethyl-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidine-5-carbaldehyde?
The canonical SMILES for 4-ethyl-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidine-5-carbaldehyde is CCc1c(C=O)c(=O)n(C)c(=O)n1CC(C)C.
What is the InChIKey of 4-ethyl-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidine-5-carbaldehyde?
The InChIKey is BVQJLIDBOSIFRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3/c1-5-10-9(7-15)11(16)13(4)12(17)14(10)6-8(2)3/h7-8H,5-6H2,1-4H3.
What are the key properties of 4-ethyl-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidine-5-carbaldehyde?
4-ethyl-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidine-5-carbaldehyde has a molecular weight of 238.29 g/mol, XLogP of 0.58, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidine-5-carbaldehyde is sourced from PubChem (CID 10014431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).