2-(5-cyano-6-methyl-2,4-dioxopyrimidin-1-yl)butanoic acid

C10H11N3O4 — CID 10037147

IUPAC2-(5-cyano-6-methyl-2,4-dioxopyrimidin-1-yl)butanoic acid
SMILESCCC(C(=O)O)n1c(C)c(C#N)c(=O)[nH]c1=O
InChIInChI=1S/C10H11N3O4/c1-3-7(9(15)16)13-5(2)6(4-11)8(14)12-10(13)17/h7H,3H2,1-2H3,(H,15,16)(H,12,14,17)
InChIKeyRJQAHGTXHAMAKG-UHFFFAOYSA-N
MW237.21 g/mol
LogP-0.25
Rot. Bonds3

About 2-(5-cyano-6-methyl-2,4-dioxopyrimidin-1-yl)butanoic acid

2-(5-cyano-6-methyl-2,4-dioxopyrimidin-1-yl)butanoic acid (PubChem CID 10037147) has the molecular formula C10H11N3O4 and a molecular weight of 237.21 g/mol. Its IUPAC name is 2-(5-cyano-6-methyl-2,4-dioxopyrimidin-1-yl)butanoic acid.

Molecular Properties

Compound Name2-(5-cyano-6-methyl-2,4-dioxopyrimidin-1-yl)butanoic acid
PubChem CID10037147
Molecular FormulaC10H11N3O4
Molecular Weight237.21 g/mol
Exact Mass237.07
IUPAC Name2-(5-cyano-6-methyl-2,4-dioxopyrimidin-1-yl)butanoic acid
SMILESCCC(C(=O)O)n1c(C)c(C#N)c(=O)[nH]c1=O
InChIInChI=1S/C10H11N3O4/c1-3-7(9(15)16)13-5(2)6(4-11)8(14)12-10(13)17/h7H,3H2,1-2H3,(H,15,16)(H,12,14,17)
InChIKeyRJQAHGTXHAMAKG-UHFFFAOYSA-N
XLogP-0.25
TPSA115.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.21
LogP ≤ 5-0.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(5-cyano-6-methyl-2,4-dioxopyrimidin-1-yl)butanoic acid?
The IUPAC name of 2-(5-cyano-6-methyl-2,4-dioxopyrimidin-1-yl)butanoic acid (CID 10037147) is 2-(5-cyano-6-methyl-2,4-dioxopyrimidin-1-yl)butanoic acid.
What is the SMILES notation for 2-(5-cyano-6-methyl-2,4-dioxopyrimidin-1-yl)butanoic acid?
The canonical SMILES for 2-(5-cyano-6-methyl-2,4-dioxopyrimidin-1-yl)butanoic acid is CCC(C(=O)O)n1c(C)c(C#N)c(=O)[nH]c1=O.
What is the InChIKey of 2-(5-cyano-6-methyl-2,4-dioxopyrimidin-1-yl)butanoic acid?
The InChIKey is RJQAHGTXHAMAKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3O4/c1-3-7(9(15)16)13-5(2)6(4-11)8(14)12-10(13)17/h7H,3H2,1-2H3,(H,15,16)(H,12,14,17).
What are the key properties of 2-(5-cyano-6-methyl-2,4-dioxopyrimidin-1-yl)butanoic acid?
2-(5-cyano-6-methyl-2,4-dioxopyrimidin-1-yl)butanoic acid has a molecular weight of 237.21 g/mol, XLogP of -0.25, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-cyano-6-methyl-2,4-dioxopyrimidin-1-yl)butanoic acid is sourced from PubChem (CID 10037147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).