3-tert-butyl-2,4-dioxo-1H-pyrimidine-6-carbaldehyde

C9H12N2O3 — CID 3015674

IUPAC3-tert-butyl-2,4-dioxo-1H-pyrimidine-6-carbaldehyde
SMILESCC(C)(C)n1c(=O)cc(C=O)[nH]c1=O
InChIInChI=1S/C9H12N2O3/c1-9(2,3)11-7(13)4-6(5-12)10-8(11)14/h4-5H,1-3H3,(H,10,14)
InChIKeyGBHSGNJNLYZWRZ-UHFFFAOYSA-N
MW196.21 g/mol
LogP0.10
Rot. Bonds1

About 3-tert-butyl-2,4-dioxo-1H-pyrimidine-6-carbaldehyde

3-tert-butyl-2,4-dioxo-1H-pyrimidine-6-carbaldehyde (PubChem CID 3015674) has the molecular formula C9H12N2O3 and a molecular weight of 196.21 g/mol. Its IUPAC name is 3-tert-butyl-2,4-dioxo-1H-pyrimidine-6-carbaldehyde.

Molecular Properties

Compound Name3-tert-butyl-2,4-dioxo-1H-pyrimidine-6-carbaldehyde
PubChem CID3015674
Molecular FormulaC9H12N2O3
Molecular Weight196.21 g/mol
Exact Mass196.08
IUPAC Name3-tert-butyl-2,4-dioxo-1H-pyrimidine-6-carbaldehyde
SMILESCC(C)(C)n1c(=O)cc(C=O)[nH]c1=O
InChIInChI=1S/C9H12N2O3/c1-9(2,3)11-7(13)4-6(5-12)10-8(11)14/h4-5H,1-3H3,(H,10,14)
InChIKeyGBHSGNJNLYZWRZ-UHFFFAOYSA-N
XLogP0.10
TPSA71.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.21
LogP ≤ 50.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-2,4-dioxo-1H-pyrimidine-6-carbaldehyde?
The IUPAC name of 3-tert-butyl-2,4-dioxo-1H-pyrimidine-6-carbaldehyde (CID 3015674) is 3-tert-butyl-2,4-dioxo-1H-pyrimidine-6-carbaldehyde.
What is the SMILES notation for 3-tert-butyl-2,4-dioxo-1H-pyrimidine-6-carbaldehyde?
The canonical SMILES for 3-tert-butyl-2,4-dioxo-1H-pyrimidine-6-carbaldehyde is CC(C)(C)n1c(=O)cc(C=O)[nH]c1=O.
What is the InChIKey of 3-tert-butyl-2,4-dioxo-1H-pyrimidine-6-carbaldehyde?
The InChIKey is GBHSGNJNLYZWRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O3/c1-9(2,3)11-7(13)4-6(5-12)10-8(11)14/h4-5H,1-3H3,(H,10,14).
What are the key properties of 3-tert-butyl-2,4-dioxo-1H-pyrimidine-6-carbaldehyde?
3-tert-butyl-2,4-dioxo-1H-pyrimidine-6-carbaldehyde has a molecular weight of 196.21 g/mol, XLogP of 0.10, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-2,4-dioxo-1H-pyrimidine-6-carbaldehyde is sourced from PubChem (CID 3015674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).