2-(2,4-dioxo-1H-quinazolin-3-yl)-3-methylbutanoic acid

C13H14N2O4 — CID 15860182

IUPAC2-(2,4-dioxo-1H-quinazolin-3-yl)-3-methylbutanoic acid
SMILESCC(C)C(C(=O)O)n1c(=O)[nH]c2ccccc2c1=O
InChIInChI=1S/C13H14N2O4/c1-7(2)10(12(17)18)15-11(16)8-5-3-4-6-9(8)14-13(15)19/h3-7,10H,1-2H3,(H,14,19)(H,17,18)
InChIKeyGTABHFQMNVOXIO-UHFFFAOYSA-N
MW262.26 g/mol
LogP0.97
Rot. Bonds3

About 2-(2,4-dioxo-1H-quinazolin-3-yl)-3-methylbutanoic acid

2-(2,4-dioxo-1H-quinazolin-3-yl)-3-methylbutanoic acid (PubChem CID 15860182) has the molecular formula C13H14N2O4 and a molecular weight of 262.26 g/mol. Its IUPAC name is 2-(2,4-dioxo-1H-quinazolin-3-yl)-3-methylbutanoic acid.

Molecular Properties

Compound Name2-(2,4-dioxo-1H-quinazolin-3-yl)-3-methylbutanoic acid
PubChem CID15860182
Molecular FormulaC13H14N2O4
Molecular Weight262.26 g/mol
Exact Mass262.10
IUPAC Name2-(2,4-dioxo-1H-quinazolin-3-yl)-3-methylbutanoic acid
SMILESCC(C)C(C(=O)O)n1c(=O)[nH]c2ccccc2c1=O
InChIInChI=1S/C13H14N2O4/c1-7(2)10(12(17)18)15-11(16)8-5-3-4-6-9(8)14-13(15)19/h3-7,10H,1-2H3,(H,14,19)(H,17,18)
InChIKeyGTABHFQMNVOXIO-UHFFFAOYSA-N
XLogP0.97
TPSA92.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.26
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dioxo-1H-quinazolin-3-yl)-3-methylbutanoic acid?
The IUPAC name of 2-(2,4-dioxo-1H-quinazolin-3-yl)-3-methylbutanoic acid (CID 15860182) is 2-(2,4-dioxo-1H-quinazolin-3-yl)-3-methylbutanoic acid.
What is the SMILES notation for 2-(2,4-dioxo-1H-quinazolin-3-yl)-3-methylbutanoic acid?
The canonical SMILES for 2-(2,4-dioxo-1H-quinazolin-3-yl)-3-methylbutanoic acid is CC(C)C(C(=O)O)n1c(=O)[nH]c2ccccc2c1=O.
What is the InChIKey of 2-(2,4-dioxo-1H-quinazolin-3-yl)-3-methylbutanoic acid?
The InChIKey is GTABHFQMNVOXIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O4/c1-7(2)10(12(17)18)15-11(16)8-5-3-4-6-9(8)14-13(15)19/h3-7,10H,1-2H3,(H,14,19)(H,17,18).
What are the key properties of 2-(2,4-dioxo-1H-quinazolin-3-yl)-3-methylbutanoic acid?
2-(2,4-dioxo-1H-quinazolin-3-yl)-3-methylbutanoic acid has a molecular weight of 262.26 g/mol, XLogP of 0.97, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dioxo-1H-quinazolin-3-yl)-3-methylbutanoic acid is sourced from PubChem (CID 15860182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).