butyl 5-methyl-2,4-dioxopyrimidine-1-carboxylate

C10H14N2O4 — CID 139771313

IUPACbutyl 5-methyl-2,4-dioxopyrimidine-1-carboxylate
SMILESCCCCOC(=O)n1cc(C)c(=O)[nH]c1=O
InChIInChI=1S/C10H14N2O4/c1-3-4-5-16-10(15)12-6-7(2)8(13)11-9(12)14/h6H,3-5H2,1-2H3,(H,11,13,14)
InChIKeyQDDSOSDQULPEFQ-UHFFFAOYSA-N
MW226.23 g/mol
LogP0.63
Rot. Bonds3

About butyl 5-methyl-2,4-dioxopyrimidine-1-carboxylate

butyl 5-methyl-2,4-dioxopyrimidine-1-carboxylate (PubChem CID 139771313) has the molecular formula C10H14N2O4 and a molecular weight of 226.23 g/mol. Its IUPAC name is butyl 5-methyl-2,4-dioxopyrimidine-1-carboxylate.

Molecular Properties

Compound Namebutyl 5-methyl-2,4-dioxopyrimidine-1-carboxylate
PubChem CID139771313
Molecular FormulaC10H14N2O4
Molecular Weight226.23 g/mol
Exact Mass226.10
IUPAC Namebutyl 5-methyl-2,4-dioxopyrimidine-1-carboxylate
SMILESCCCCOC(=O)n1cc(C)c(=O)[nH]c1=O
InChIInChI=1S/C10H14N2O4/c1-3-4-5-16-10(15)12-6-7(2)8(13)11-9(12)14/h6H,3-5H2,1-2H3,(H,11,13,14)
InChIKeyQDDSOSDQULPEFQ-UHFFFAOYSA-N
XLogP0.63
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.23
LogP ≤ 50.63
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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Frequently Asked Questions

What is the IUPAC name of butyl 5-methyl-2,4-dioxopyrimidine-1-carboxylate?
The IUPAC name of butyl 5-methyl-2,4-dioxopyrimidine-1-carboxylate (CID 139771313) is butyl 5-methyl-2,4-dioxopyrimidine-1-carboxylate.
What is the SMILES notation for butyl 5-methyl-2,4-dioxopyrimidine-1-carboxylate?
The canonical SMILES for butyl 5-methyl-2,4-dioxopyrimidine-1-carboxylate is CCCCOC(=O)n1cc(C)c(=O)[nH]c1=O.
What is the InChIKey of butyl 5-methyl-2,4-dioxopyrimidine-1-carboxylate?
The InChIKey is QDDSOSDQULPEFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O4/c1-3-4-5-16-10(15)12-6-7(2)8(13)11-9(12)14/h6H,3-5H2,1-2H3,(H,11,13,14).
What are the key properties of butyl 5-methyl-2,4-dioxopyrimidine-1-carboxylate?
butyl 5-methyl-2,4-dioxopyrimidine-1-carboxylate has a molecular weight of 226.23 g/mol, XLogP of 0.63, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 5-methyl-2,4-dioxopyrimidine-1-carboxylate is sourced from PubChem (CID 139771313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).