butyl 2,4-dioxo-1H-pyrimidine-3-carboxylate

C9H12N2O4 — CID 70591048

IUPACbutyl 2,4-dioxo-1H-pyrimidine-3-carboxylate
SMILESCCCCOC(=O)n1c(=O)cc[nH]c1=O
InChIInChI=1S/C9H12N2O4/c1-2-3-6-15-9(14)11-7(12)4-5-10-8(11)13/h4-5H,2-3,6H2,1H3,(H,10,13)
InChIKeyLXVOWUUBXFEHLX-UHFFFAOYSA-N
MW212.20 g/mol
LogP0.32
Rot. Bonds3

About butyl 2,4-dioxo-1H-pyrimidine-3-carboxylate

butyl 2,4-dioxo-1H-pyrimidine-3-carboxylate (PubChem CID 70591048) has the molecular formula C9H12N2O4 and a molecular weight of 212.20 g/mol. Its IUPAC name is butyl 2,4-dioxo-1H-pyrimidine-3-carboxylate.

Molecular Properties

Compound Namebutyl 2,4-dioxo-1H-pyrimidine-3-carboxylate
PubChem CID70591048
Molecular FormulaC9H12N2O4
Molecular Weight212.20 g/mol
Exact Mass212.08
IUPAC Namebutyl 2,4-dioxo-1H-pyrimidine-3-carboxylate
SMILESCCCCOC(=O)n1c(=O)cc[nH]c1=O
InChIInChI=1S/C9H12N2O4/c1-2-3-6-15-9(14)11-7(12)4-5-10-8(11)13/h4-5H,2-3,6H2,1H3,(H,10,13)
InChIKeyLXVOWUUBXFEHLX-UHFFFAOYSA-N
XLogP0.32
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.20
LogP ≤ 50.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

butyl 4-oxo-1H-pyridine-2-carboxylate
CID 90255267
octadecyl 4-oxo-1H-pyridine-2-carboxylate
CID 58805835
butyl 3-(3,4-dichlorophenyl)-6-oxopyridazine-1-carboxylate
CID 12881652
butyl aziridine-1-carboxylate
CID 12641
CID 88566510
CID 88566510
3-butoxy-N-methyl-4-oxo-1H-pyridine-2-carboxamide
CID 67471510
butyl 2-(chloromethyl)benzimidazole-1-carboxylate
CID 69157266
bis(dibutyl benzene-1,4-dicarboxylate);hydrogen peroxide
CID 175173285
butyl 7H-pyrrolo[2,3-d]pyrimidine-2-carboxylate
CID 141357362
2-O-butyl 1-O-methyl oxalate;1H-indole
CID 19754418
butyl (4S)-2-hydroxy-3-oxo-4-phenylazetidine-1-carboxylate
CID 57299169
dibutyl benzene-1,2-dicarboxylate
CID 69108201

Frequently Asked Questions

What is the IUPAC name of butyl 2,4-dioxo-1H-pyrimidine-3-carboxylate?
The IUPAC name of butyl 2,4-dioxo-1H-pyrimidine-3-carboxylate (CID 70591048) is butyl 2,4-dioxo-1H-pyrimidine-3-carboxylate.
What is the SMILES notation for butyl 2,4-dioxo-1H-pyrimidine-3-carboxylate?
The canonical SMILES for butyl 2,4-dioxo-1H-pyrimidine-3-carboxylate is CCCCOC(=O)n1c(=O)cc[nH]c1=O.
What is the InChIKey of butyl 2,4-dioxo-1H-pyrimidine-3-carboxylate?
The InChIKey is LXVOWUUBXFEHLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O4/c1-2-3-6-15-9(14)11-7(12)4-5-10-8(11)13/h4-5H,2-3,6H2,1H3,(H,10,13).
What are the key properties of butyl 2,4-dioxo-1H-pyrimidine-3-carboxylate?
butyl 2,4-dioxo-1H-pyrimidine-3-carboxylate has a molecular weight of 212.20 g/mol, XLogP of 0.32, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2,4-dioxo-1H-pyrimidine-3-carboxylate is sourced from PubChem (CID 70591048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).