5-methyl-2,4-dioxopyrimidine-1-carbaldehyde

C6H6N2O3 — CID 87198371

IUPAC5-methyl-2,4-dioxopyrimidine-1-carbaldehyde
SMILESCc1cn(C=O)c(=O)[nH]c1=O
InChIInChI=1S/C6H6N2O3/c1-4-2-8(3-9)6(11)7-5(4)10/h2-3H,1H3,(H,7,10,11)
InChIKeyQYUPYXHDDLXBET-UHFFFAOYSA-N
MW154.12 g/mol
LogP-1.12
Rot. Bonds1

About 5-methyl-2,4-dioxopyrimidine-1-carbaldehyde

5-methyl-2,4-dioxopyrimidine-1-carbaldehyde (PubChem CID 87198371) has the molecular formula C6H6N2O3 and a molecular weight of 154.12 g/mol. Its IUPAC name is 5-methyl-2,4-dioxopyrimidine-1-carbaldehyde.

Molecular Properties

Compound Name5-methyl-2,4-dioxopyrimidine-1-carbaldehyde
PubChem CID87198371
Molecular FormulaC6H6N2O3
Molecular Weight154.12 g/mol
Exact Mass154.04
IUPAC Name5-methyl-2,4-dioxopyrimidine-1-carbaldehyde
SMILESCc1cn(C=O)c(=O)[nH]c1=O
InChIInChI=1S/C6H6N2O3/c1-4-2-8(3-9)6(11)7-5(4)10/h2-3H,1H3,(H,7,10,11)
InChIKeyQYUPYXHDDLXBET-UHFFFAOYSA-N
XLogP-1.12
TPSA71.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.12
LogP ≤ 5-1.12
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 5-methyl-2,4-dioxopyrimidine-1-carbaldehyde?
The IUPAC name of 5-methyl-2,4-dioxopyrimidine-1-carbaldehyde (CID 87198371) is 5-methyl-2,4-dioxopyrimidine-1-carbaldehyde.
What is the SMILES notation for 5-methyl-2,4-dioxopyrimidine-1-carbaldehyde?
The canonical SMILES for 5-methyl-2,4-dioxopyrimidine-1-carbaldehyde is Cc1cn(C=O)c(=O)[nH]c1=O.
What is the InChIKey of 5-methyl-2,4-dioxopyrimidine-1-carbaldehyde?
The InChIKey is QYUPYXHDDLXBET-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6N2O3/c1-4-2-8(3-9)6(11)7-5(4)10/h2-3H,1H3,(H,7,10,11).
What are the key properties of 5-methyl-2,4-dioxopyrimidine-1-carbaldehyde?
5-methyl-2,4-dioxopyrimidine-1-carbaldehyde has a molecular weight of 154.12 g/mol, XLogP of -1.12, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2,4-dioxopyrimidine-1-carbaldehyde is sourced from PubChem (CID 87198371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).