1,4-dimethyl-2,6-dioxo-3-pentan-2-ylpyrimidine-5-carbaldehyde

C12H18N2O3 — CID 10105612

IUPAC1,4-dimethyl-2,6-dioxo-3-pentan-2-ylpyrimidine-5-carbaldehyde
SMILESCCCC(C)n1c(C)c(C=O)c(=O)n(C)c1=O
InChIInChI=1S/C12H18N2O3/c1-5-6-8(2)14-9(3)10(7-15)11(16)13(4)12(14)17/h7-8H,5-6H2,1-4H3
InChIKeyNNORJSKBXHZQPI-UHFFFAOYSA-N
MW238.29 g/mol
LogP1.03
Rot. Bonds4

About 1,4-dimethyl-2,6-dioxo-3-pentan-2-ylpyrimidine-5-carbaldehyde

1,4-dimethyl-2,6-dioxo-3-pentan-2-ylpyrimidine-5-carbaldehyde (PubChem CID 10105612) has the molecular formula C12H18N2O3 and a molecular weight of 238.29 g/mol. Its IUPAC name is 1,4-dimethyl-2,6-dioxo-3-pentan-2-ylpyrimidine-5-carbaldehyde.

Molecular Properties

Compound Name1,4-dimethyl-2,6-dioxo-3-pentan-2-ylpyrimidine-5-carbaldehyde
PubChem CID10105612
Molecular FormulaC12H18N2O3
Molecular Weight238.29 g/mol
Exact Mass238.13
IUPAC Name1,4-dimethyl-2,6-dioxo-3-pentan-2-ylpyrimidine-5-carbaldehyde
SMILESCCCC(C)n1c(C)c(C=O)c(=O)n(C)c1=O
InChIInChI=1S/C12H18N2O3/c1-5-6-8(2)14-9(3)10(7-15)11(16)13(4)12(14)17/h7-8H,5-6H2,1-4H3
InChIKeyNNORJSKBXHZQPI-UHFFFAOYSA-N
XLogP1.03
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 ≤ 51.03
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 1,4-dimethyl-2,6-dioxo-3-pentan-2-ylpyrimidine-5-carbaldehyde?
The IUPAC name of 1,4-dimethyl-2,6-dioxo-3-pentan-2-ylpyrimidine-5-carbaldehyde (CID 10105612) is 1,4-dimethyl-2,6-dioxo-3-pentan-2-ylpyrimidine-5-carbaldehyde.
What is the SMILES notation for 1,4-dimethyl-2,6-dioxo-3-pentan-2-ylpyrimidine-5-carbaldehyde?
The canonical SMILES for 1,4-dimethyl-2,6-dioxo-3-pentan-2-ylpyrimidine-5-carbaldehyde is CCCC(C)n1c(C)c(C=O)c(=O)n(C)c1=O.
What is the InChIKey of 1,4-dimethyl-2,6-dioxo-3-pentan-2-ylpyrimidine-5-carbaldehyde?
The InChIKey is NNORJSKBXHZQPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3/c1-5-6-8(2)14-9(3)10(7-15)11(16)13(4)12(14)17/h7-8H,5-6H2,1-4H3.
What are the key properties of 1,4-dimethyl-2,6-dioxo-3-pentan-2-ylpyrimidine-5-carbaldehyde?
1,4-dimethyl-2,6-dioxo-3-pentan-2-ylpyrimidine-5-carbaldehyde has a molecular weight of 238.29 g/mol, XLogP of 1.03, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dimethyl-2,6-dioxo-3-pentan-2-ylpyrimidine-5-carbaldehyde is sourced from PubChem (CID 10105612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).