2-(3-methyl-2,6-dioxopyrimidin-1-yl)acetaldehyde

C7H8N2O3 — CID 63801196

IUPAC2-(3-methyl-2,6-dioxopyrimidin-1-yl)acetaldehyde
SMILESCn1ccc(=O)n(CC=O)c1=O
InChIInChI=1S/C7H8N2O3/c1-8-3-2-6(11)9(4-5-10)7(8)12/h2-3,5H,4H2,1H3
InChIKeyYQKHBUQKKLHCOQ-UHFFFAOYSA-N
MW168.15 g/mol
LogP-1.25
Rot. Bonds2

About 2-(3-methyl-2,6-dioxopyrimidin-1-yl)acetaldehyde

2-(3-methyl-2,6-dioxopyrimidin-1-yl)acetaldehyde (PubChem CID 63801196) has the molecular formula C7H8N2O3 and a molecular weight of 168.15 g/mol. Its IUPAC name is 2-(3-methyl-2,6-dioxopyrimidin-1-yl)acetaldehyde.

Molecular Properties

Compound Name2-(3-methyl-2,6-dioxopyrimidin-1-yl)acetaldehyde
PubChem CID63801196
Molecular FormulaC7H8N2O3
Molecular Weight168.15 g/mol
Exact Mass168.05
IUPAC Name2-(3-methyl-2,6-dioxopyrimidin-1-yl)acetaldehyde
SMILESCn1ccc(=O)n(CC=O)c1=O
InChIInChI=1S/C7H8N2O3/c1-8-3-2-6(11)9(4-5-10)7(8)12/h2-3,5H,4H2,1H3
InChIKeyYQKHBUQKKLHCOQ-UHFFFAOYSA-N
XLogP-1.25
TPSA61.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.15
LogP ≤ 5-1.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(2-ethylsulfanylethyl)-1-methylpyrimidine-2,4-dione
CID 115865604
1-methyl-3-[3-(propylamino)propyl]pyrimidine-2,4-dione
CID 63811354
3-[(Z)-3-chloro-2-methylprop-2-enyl]-1-methylpyrimidine-2,4-dione
CID 106440150
3-(ethoxymethyl)-1-methylpyrimidine-2,4-dione
CID 65367266
3-[(4-chlorophenyl)methyl]-1-methylpyrimidine-2,4-dione
CID 60697647
3-(3-methyl-2,6-dioxopyrimidin-1-yl)propanethioamide
CID 63800675
3-(3-hydroxy-2-methylpropyl)-1-methylpyrimidine-2,4-dione
CID 115870960
1-methyl-3-[2-[(2-methylpropan-2-yl)oxy]ethyl]pyrimidine-2,4-dione
CID 112547602
3-(2-azidoethyl)-1-methylpyrimidine-2,4-dione
CID 63801377
1-methyl-3-[2-(4-methylpiperazin-1-yl)ethyl]pyrimidine-2,4-dione
CID 82891914
1,3-dimethylpyrimidine-2,4-dione;hydrate
CID 22352949
3-[3-(2-methoxyethylamino)propyl]-1-methylpyrimidine-2,4-dione
CID 63812509

Frequently Asked Questions

What is the IUPAC name of 2-(3-methyl-2,6-dioxopyrimidin-1-yl)acetaldehyde?
The IUPAC name of 2-(3-methyl-2,6-dioxopyrimidin-1-yl)acetaldehyde (CID 63801196) is 2-(3-methyl-2,6-dioxopyrimidin-1-yl)acetaldehyde.
What is the SMILES notation for 2-(3-methyl-2,6-dioxopyrimidin-1-yl)acetaldehyde?
The canonical SMILES for 2-(3-methyl-2,6-dioxopyrimidin-1-yl)acetaldehyde is Cn1ccc(=O)n(CC=O)c1=O.
What is the InChIKey of 2-(3-methyl-2,6-dioxopyrimidin-1-yl)acetaldehyde?
The InChIKey is YQKHBUQKKLHCOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N2O3/c1-8-3-2-6(11)9(4-5-10)7(8)12/h2-3,5H,4H2,1H3.
What are the key properties of 2-(3-methyl-2,6-dioxopyrimidin-1-yl)acetaldehyde?
2-(3-methyl-2,6-dioxopyrimidin-1-yl)acetaldehyde has a molecular weight of 168.15 g/mol, XLogP of -1.25, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methyl-2,6-dioxopyrimidin-1-yl)acetaldehyde is sourced from PubChem (CID 63801196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).