4-(5-ethyl-2,4-dioxopyrimidin-1-yl)butyl acetate

C12H18N2O4 — CID 13195859

IUPAC4-(5-ethyl-2,4-dioxopyrimidin-1-yl)butyl acetate
SMILESCCc1cn(CCCCOC(C)=O)c(=O)[nH]c1=O
InChIInChI=1S/C12H18N2O4/c1-3-10-8-14(12(17)13-11(10)16)6-4-5-7-18-9(2)15/h8H,3-7H2,1-2H3,(H,13,16,17)
InChIKeyDHTXDZQGVCBPBD-UHFFFAOYSA-N
MW254.29 g/mol
LogP0.44
Rot. Bonds6

About 4-(5-ethyl-2,4-dioxopyrimidin-1-yl)butyl acetate

4-(5-ethyl-2,4-dioxopyrimidin-1-yl)butyl acetate (PubChem CID 13195859) has the molecular formula C12H18N2O4 and a molecular weight of 254.29 g/mol. Its IUPAC name is 4-(5-ethyl-2,4-dioxopyrimidin-1-yl)butyl acetate.

Molecular Properties

Compound Name4-(5-ethyl-2,4-dioxopyrimidin-1-yl)butyl acetate
PubChem CID13195859
Molecular FormulaC12H18N2O4
Molecular Weight254.29 g/mol
Exact Mass254.13
IUPAC Name4-(5-ethyl-2,4-dioxopyrimidin-1-yl)butyl acetate
SMILESCCc1cn(CCCCOC(C)=O)c(=O)[nH]c1=O
InChIInChI=1S/C12H18N2O4/c1-3-10-8-14(12(17)13-11(10)16)6-4-5-7-18-9(2)15/h8H,3-7H2,1-2H3,(H,13,16,17)
InChIKeyDHTXDZQGVCBPBD-UHFFFAOYSA-N
XLogP0.44
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 50.44
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

2-(2,4-dioxo-1H-pyrimidin-5-yl)ethyl Acetate
CID 10465329
Methyl 2-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)acetate
CID 299865
Butyl 3-ethoxy-3-(5-methyl-2,4-dioxo-pyrimidin-1-yl)propanoate
CID 11652319
2-[1,3-Bis(methoxymethyl)-2,4-dioxopyrimidin-5-yl]ethyl acetate
CID 57394208
5-(2-Hydroxyethyl)-1-(methoxymethyl)pyrimidine-2,4-dione
CID 57397904
2-[1-(Methoxymethyl)-2,4-dioxopyrimidin-5-yl]ethyl acetate
CID 57397905
2-[3-(methoxymethyl)-2,4-dioxo-1H-pyrimidin-5-yl]ethyl acetate
CID 57401191
ethyl (2Z)-1-fluoro-2-[(5-methyl-2,4-dioxopyrimidin-1-yl)methylidene]cyclopropane-1-carboxylate
CID 11471157
Ethyl 4-(5-methyl-2,4-dioxopyrimidin-1-yl)butanoate
CID 10586111
1-Ethoxymethyl-5-ethyluracil
CID 10262317
Ethyl 3-(5-methyl-2,4-dioxopyrimidin-1-yl)propanoate
CID 11775861
Ethyl 4-(5-fluoro-2,4-dioxopyrimidin-1-yl)butanoate
CID 14551426

Frequently Asked Questions

What is the IUPAC name of 4-(5-ethyl-2,4-dioxopyrimidin-1-yl)butyl acetate?
The IUPAC name of 4-(5-ethyl-2,4-dioxopyrimidin-1-yl)butyl acetate (CID 13195859) is 4-(5-ethyl-2,4-dioxopyrimidin-1-yl)butyl acetate.
What is the SMILES notation for 4-(5-ethyl-2,4-dioxopyrimidin-1-yl)butyl acetate?
The canonical SMILES for 4-(5-ethyl-2,4-dioxopyrimidin-1-yl)butyl acetate is CCc1cn(CCCCOC(C)=O)c(=O)[nH]c1=O.
What is the InChIKey of 4-(5-ethyl-2,4-dioxopyrimidin-1-yl)butyl acetate?
The InChIKey is DHTXDZQGVCBPBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4/c1-3-10-8-14(12(17)13-11(10)16)6-4-5-7-18-9(2)15/h8H,3-7H2,1-2H3,(H,13,16,17).
What are the key properties of 4-(5-ethyl-2,4-dioxopyrimidin-1-yl)butyl acetate?
4-(5-ethyl-2,4-dioxopyrimidin-1-yl)butyl acetate has a molecular weight of 254.29 g/mol, XLogP of 0.44, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-ethyl-2,4-dioxopyrimidin-1-yl)butyl acetate is sourced from PubChem (CID 13195859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).