1,3,4-trimethyl-2,6-dioxopyrimidine-5-carbaldehyde

C8H10N2O3 — CID 777442

IUPAC1,3,4-trimethyl-2,6-dioxopyrimidine-5-carbaldehyde
SMILESCc1c(C=O)c(=O)n(C)c(=O)n1C
InChIInChI=1S/C8H10N2O3/c1-5-6(4-11)7(12)10(3)8(13)9(5)2/h4H,1-3H3
InChIKeyVNXFLIBHSUIVBO-UHFFFAOYSA-N
MW182.18 g/mol
LogP-0.80
Rot. Bonds1

About 1,3,4-trimethyl-2,6-dioxopyrimidine-5-carbaldehyde

1,3,4-trimethyl-2,6-dioxopyrimidine-5-carbaldehyde (PubChem CID 777442) has the molecular formula C8H10N2O3 and a molecular weight of 182.18 g/mol. Its IUPAC name is 1,3,4-trimethyl-2,6-dioxopyrimidine-5-carbaldehyde.

Molecular Properties

Compound Name1,3,4-trimethyl-2,6-dioxopyrimidine-5-carbaldehyde
PubChem CID777442
Molecular FormulaC8H10N2O3
Molecular Weight182.18 g/mol
Exact Mass182.07
IUPAC Name1,3,4-trimethyl-2,6-dioxopyrimidine-5-carbaldehyde
SMILESCc1c(C=O)c(=O)n(C)c(=O)n1C
InChIInChI=1S/C8H10N2O3/c1-5-6(4-11)7(12)10(3)8(13)9(5)2/h4H,1-3H3
InChIKeyVNXFLIBHSUIVBO-UHFFFAOYSA-N
XLogP-0.80
TPSA61.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.18
LogP ≤ 5-0.80
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 1,3,4-trimethyl-2,6-dioxopyrimidine-5-carbaldehyde?
The IUPAC name of 1,3,4-trimethyl-2,6-dioxopyrimidine-5-carbaldehyde (CID 777442) is 1,3,4-trimethyl-2,6-dioxopyrimidine-5-carbaldehyde.
What is the SMILES notation for 1,3,4-trimethyl-2,6-dioxopyrimidine-5-carbaldehyde?
The canonical SMILES for 1,3,4-trimethyl-2,6-dioxopyrimidine-5-carbaldehyde is Cc1c(C=O)c(=O)n(C)c(=O)n1C.
What is the InChIKey of 1,3,4-trimethyl-2,6-dioxopyrimidine-5-carbaldehyde?
The InChIKey is VNXFLIBHSUIVBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2O3/c1-5-6(4-11)7(12)10(3)8(13)9(5)2/h4H,1-3H3.
What are the key properties of 1,3,4-trimethyl-2,6-dioxopyrimidine-5-carbaldehyde?
1,3,4-trimethyl-2,6-dioxopyrimidine-5-carbaldehyde has a molecular weight of 182.18 g/mol, XLogP of -0.80, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,4-trimethyl-2,6-dioxopyrimidine-5-carbaldehyde is sourced from PubChem (CID 777442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).