3-ethyl-2,4-dioxo-1H-pyrimidine-6-carbaldehyde

C7H8N2O3 — CID 59550685

IUPAC3-ethyl-2,4-dioxo-1H-pyrimidine-6-carbaldehyde
SMILESCCn1c(=O)cc(C=O)[nH]c1=O
InChIInChI=1S/C7H8N2O3/c1-2-9-6(11)3-5(4-10)8-7(9)12/h3-4H,2H2,1H3,(H,8,12)
InChIKeyIPUJHQHVWYLVHD-UHFFFAOYSA-N
MW168.15 g/mol
LogP-0.63
Rot. Bonds2

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

3-ethyl-2,4-dioxo-1H-pyrimidine-6-carbaldehyde (PubChem CID 59550685) has the molecular formula C7H8N2O3 and a molecular weight of 168.15 g/mol. Its IUPAC name is 3-ethyl-2,4-dioxo-1H-pyrimidine-6-carbaldehyde.

Molecular Properties

Compound Name3-ethyl-2,4-dioxo-1H-pyrimidine-6-carbaldehyde
PubChem CID59550685
Molecular FormulaC7H8N2O3
Molecular Weight168.15 g/mol
Exact Mass168.05
IUPAC Name3-ethyl-2,4-dioxo-1H-pyrimidine-6-carbaldehyde
SMILESCCn1c(=O)cc(C=O)[nH]c1=O
InChIInChI=1S/C7H8N2O3/c1-2-9-6(11)3-5(4-10)8-7(9)12/h3-4H,2H2,1H3,(H,8,12)
InChIKeyIPUJHQHVWYLVHD-UHFFFAOYSA-N
XLogP-0.63
TPSA71.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.15
LogP ≤ 5-0.63
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-ethyl-2,4-dioxo-1H-pyrimidine-6-carbaldehyde?
The IUPAC name of 3-ethyl-2,4-dioxo-1H-pyrimidine-6-carbaldehyde (CID 59550685) is 3-ethyl-2,4-dioxo-1H-pyrimidine-6-carbaldehyde.
What is the SMILES notation for 3-ethyl-2,4-dioxo-1H-pyrimidine-6-carbaldehyde?
The canonical SMILES for 3-ethyl-2,4-dioxo-1H-pyrimidine-6-carbaldehyde is CCn1c(=O)cc(C=O)[nH]c1=O.
What is the InChIKey of 3-ethyl-2,4-dioxo-1H-pyrimidine-6-carbaldehyde?
The InChIKey is IPUJHQHVWYLVHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N2O3/c1-2-9-6(11)3-5(4-10)8-7(9)12/h3-4H,2H2,1H3,(H,8,12).
What are the key properties of 3-ethyl-2,4-dioxo-1H-pyrimidine-6-carbaldehyde?
3-ethyl-2,4-dioxo-1H-pyrimidine-6-carbaldehyde has a molecular weight of 168.15 g/mol, XLogP of -0.63, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2,4-dioxo-1H-pyrimidine-6-carbaldehyde is sourced from PubChem (CID 59550685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).