ethyl 5-(5-methyl-2,4-dioxopyrimidin-1-yl)pentanoate

C12H18N2O4 — CID 10587033

IUPACethyl 5-(5-methyl-2,4-dioxopyrimidin-1-yl)pentanoate
SMILESCCOC(=O)CCCCn1cc(C)c(=O)[nH]c1=O
InChIInChI=1S/C12H18N2O4/c1-3-18-10(15)6-4-5-7-14-8-9(2)11(16)13-12(14)17/h8H,3-7H2,1-2H3,(H,13,16,17)
InChIKeyBBWFYHMWVHFIIR-UHFFFAOYSA-N
MW254.29 g/mol
LogP0.58
Rot. Bonds6

About ethyl 5-(5-methyl-2,4-dioxopyrimidin-1-yl)pentanoate

ethyl 5-(5-methyl-2,4-dioxopyrimidin-1-yl)pentanoate (PubChem CID 10587033) has the molecular formula C12H18N2O4 and a molecular weight of 254.29 g/mol. Its IUPAC name is ethyl 5-(5-methyl-2,4-dioxopyrimidin-1-yl)pentanoate.

Molecular Properties

Compound Nameethyl 5-(5-methyl-2,4-dioxopyrimidin-1-yl)pentanoate
PubChem CID10587033
Molecular FormulaC12H18N2O4
Molecular Weight254.29 g/mol
Exact Mass254.13
IUPAC Nameethyl 5-(5-methyl-2,4-dioxopyrimidin-1-yl)pentanoate
SMILESCCOC(=O)CCCCn1cc(C)c(=O)[nH]c1=O
InChIInChI=1S/C12H18N2O4/c1-3-18-10(15)6-4-5-7-14-8-9(2)11(16)13-12(14)17/h8H,3-7H2,1-2H3,(H,13,16,17)
InChIKeyBBWFYHMWVHFIIR-UHFFFAOYSA-N
XLogP0.58
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 ≤ 50.58
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 ethyl 5-(5-methyl-2,4-dioxopyrimidin-1-yl)pentanoate?
The IUPAC name of ethyl 5-(5-methyl-2,4-dioxopyrimidin-1-yl)pentanoate (CID 10587033) is ethyl 5-(5-methyl-2,4-dioxopyrimidin-1-yl)pentanoate.
What is the SMILES notation for ethyl 5-(5-methyl-2,4-dioxopyrimidin-1-yl)pentanoate?
The canonical SMILES for ethyl 5-(5-methyl-2,4-dioxopyrimidin-1-yl)pentanoate is CCOC(=O)CCCCn1cc(C)c(=O)[nH]c1=O.
What is the InChIKey of ethyl 5-(5-methyl-2,4-dioxopyrimidin-1-yl)pentanoate?
The InChIKey is BBWFYHMWVHFIIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4/c1-3-18-10(15)6-4-5-7-14-8-9(2)11(16)13-12(14)17/h8H,3-7H2,1-2H3,(H,13,16,17).
What are the key properties of ethyl 5-(5-methyl-2,4-dioxopyrimidin-1-yl)pentanoate?
ethyl 5-(5-methyl-2,4-dioxopyrimidin-1-yl)pentanoate has a molecular weight of 254.29 g/mol, XLogP of 0.58, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(5-methyl-2,4-dioxopyrimidin-1-yl)pentanoate is sourced from PubChem (CID 10587033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).