ethyl 4-(5-cyano-2,4-dioxopyrimidin-1-yl)butanoate

C11H13N3O4 — CID 113225179

IUPACethyl 4-(5-cyano-2,4-dioxopyrimidin-1-yl)butanoate
SMILESCCOC(=O)CCCn1cc(C#N)c(=O)[nH]c1=O
InChIInChI=1S/C11H13N3O4/c1-2-18-9(15)4-3-5-14-7-8(6-12)10(16)13-11(14)17/h7H,2-5H2,1H3,(H,13,16,17)
InChIKeyQWXKMNRYRJNUNG-UHFFFAOYSA-N
MW251.24 g/mol
LogP-0.25
Rot. Bonds5

About ethyl 4-(5-cyano-2,4-dioxopyrimidin-1-yl)butanoate

ethyl 4-(5-cyano-2,4-dioxopyrimidin-1-yl)butanoate (PubChem CID 113225179) has the molecular formula C11H13N3O4 and a molecular weight of 251.24 g/mol. Its IUPAC name is ethyl 4-(5-cyano-2,4-dioxopyrimidin-1-yl)butanoate.

Molecular Properties

Compound Nameethyl 4-(5-cyano-2,4-dioxopyrimidin-1-yl)butanoate
PubChem CID113225179
Molecular FormulaC11H13N3O4
Molecular Weight251.24 g/mol
Exact Mass251.09
IUPAC Nameethyl 4-(5-cyano-2,4-dioxopyrimidin-1-yl)butanoate
SMILESCCOC(=O)CCCn1cc(C#N)c(=O)[nH]c1=O
InChIInChI=1S/C11H13N3O4/c1-2-18-9(15)4-3-5-14-7-8(6-12)10(16)13-11(14)17/h7H,2-5H2,1H3,(H,13,16,17)
InChIKeyQWXKMNRYRJNUNG-UHFFFAOYSA-N
XLogP-0.25
TPSA104.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.24
LogP ≤ 5-0.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-octyl-2,4-dioxopyrimidine-5-carbonitrile
CID 115565221
ethyl 4-(5-fluoro-2,4-dioxopyrimidin-1-yl)butanoate
CID 14551426
1-(3-chloropropyl)-2,4-dioxopyrimidine-5-carbonitrile
CID 121209798
ethyl 4-[5-[bis(2-hydroxyethyl)amino]-2,4-dioxopyrimidin-1-yl]butanoate
CID 10871199
ethyl 7-(3-bromo-5-cyano-6-methylindol-1-yl)heptanoate
CID 175529854
1-(3-ethyl-2-hydroxypentyl)-2,4-dioxopyrimidine-5-carbonitrile
CID 114168934
ethyl 4-(2,4-dioxoquinazolin-1-yl)butanoate
CID 19087677
1-[2-(3,5-difluorophenyl)ethyl]-2,4-dioxopyrimidine-5-carbonitrile
CID 79875575
1-[(1,3-dimethylpyrazol-4-yl)methyl]-2,4-dioxopyrimidine-5-carbonitrile
CID 112672167
methyl 4-(5-nitro-2,4-dioxopyrimidin-1-yl)butanoate
CID 63799397
1-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2,4-dioxopyrimidine-5-carbonitrile
CID 79874869
1-(2-methoxypropyl)-2,4-dioxopyrimidine-5-carbonitrile
CID 102701728

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(5-cyano-2,4-dioxopyrimidin-1-yl)butanoate?
The IUPAC name of ethyl 4-(5-cyano-2,4-dioxopyrimidin-1-yl)butanoate (CID 113225179) is ethyl 4-(5-cyano-2,4-dioxopyrimidin-1-yl)butanoate.
What is the SMILES notation for ethyl 4-(5-cyano-2,4-dioxopyrimidin-1-yl)butanoate?
The canonical SMILES for ethyl 4-(5-cyano-2,4-dioxopyrimidin-1-yl)butanoate is CCOC(=O)CCCn1cc(C#N)c(=O)[nH]c1=O.
What is the InChIKey of ethyl 4-(5-cyano-2,4-dioxopyrimidin-1-yl)butanoate?
The InChIKey is QWXKMNRYRJNUNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O4/c1-2-18-9(15)4-3-5-14-7-8(6-12)10(16)13-11(14)17/h7H,2-5H2,1H3,(H,13,16,17).
What are the key properties of ethyl 4-(5-cyano-2,4-dioxopyrimidin-1-yl)butanoate?
ethyl 4-(5-cyano-2,4-dioxopyrimidin-1-yl)butanoate has a molecular weight of 251.24 g/mol, XLogP of -0.25, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(5-cyano-2,4-dioxopyrimidin-1-yl)butanoate is sourced from PubChem (CID 113225179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).