[(E)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)but-2-enyl] 3,3-dimethylbutanoate

C15H22N2O4 — CID 6477692

IUPAC[(E)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)but-2-enyl] 3,3-dimethylbutanoate
SMILESCc1cn(C/C=C/COC(=O)CC(C)(C)C)c(=O)[nH]c1=O
InChIInChI=1S/C15H22N2O4/c1-11-10-17(14(20)16-13(11)19)7-5-6-8-21-12(18)9-15(2,3)4/h5-6,10H,7-9H2,1-4H3,(H,16,19,20)/b6-5+
InChIKeyRHDOIAROVAHUQJ-AATRIKPKSA-N
MW294.35 g/mol
LogP1.38
Rot. Bonds5

About [(E)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)but-2-enyl] 3,3-dimethylbutanoate

[(E)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)but-2-enyl] 3,3-dimethylbutanoate (PubChem CID 6477692) has the molecular formula C15H22N2O4 and a molecular weight of 294.35 g/mol. Its IUPAC name is [(E)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)but-2-enyl] 3,3-dimethylbutanoate.

Molecular Properties

Compound Name[(E)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)but-2-enyl] 3,3-dimethylbutanoate
PubChem CID6477692
Molecular FormulaC15H22N2O4
Molecular Weight294.35 g/mol
Exact Mass294.16
IUPAC Name[(E)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)but-2-enyl] 3,3-dimethylbutanoate
SMILESCc1cn(C/C=C/COC(=O)CC(C)(C)C)c(=O)[nH]c1=O
InChIInChI=1S/C15H22N2O4/c1-11-10-17(14(20)16-13(11)19)7-5-6-8-21-12(18)9-15(2,3)4/h5-6,10H,7-9H2,1-4H3,(H,16,19,20)/b6-5+
InChIKeyRHDOIAROVAHUQJ-AATRIKPKSA-N
XLogP1.38
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(E)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)but-2-enyl] 3,3-dimethylbutanoate?
The IUPAC name of [(E)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)but-2-enyl] 3,3-dimethylbutanoate (CID 6477692) is [(E)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)but-2-enyl] 3,3-dimethylbutanoate.
What is the SMILES notation for [(E)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)but-2-enyl] 3,3-dimethylbutanoate?
The canonical SMILES for [(E)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)but-2-enyl] 3,3-dimethylbutanoate is Cc1cn(C/C=C/COC(=O)CC(C)(C)C)c(=O)[nH]c1=O.
What is the InChIKey of [(E)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)but-2-enyl] 3,3-dimethylbutanoate?
The InChIKey is RHDOIAROVAHUQJ-AATRIKPKSA-N. The full InChI is InChI=1S/C15H22N2O4/c1-11-10-17(14(20)16-13(11)19)7-5-6-8-21-12(18)9-15(2,3)4/h5-6,10H,7-9H2,1-4H3,(H,16,19,20)/b6-5+.
What are the key properties of [(E)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)but-2-enyl] 3,3-dimethylbutanoate?
[(E)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)but-2-enyl] 3,3-dimethylbutanoate has a molecular weight of 294.35 g/mol, XLogP of 1.38, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)but-2-enyl] 3,3-dimethylbutanoate is sourced from PubChem (CID 6477692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).