4-(1-methyl-2,4-dioxoquinazolin-3-yl)butanoic acid

C13H14N2O4 — CID 10730172

IUPAC4-(1-methyl-2,4-dioxoquinazolin-3-yl)butanoic acid
SMILESCn1c(=O)n(CCCC(=O)O)c(=O)c2ccccc21
InChIInChI=1S/C13H14N2O4/c1-14-10-6-3-2-5-9(10)12(18)15(13(14)19)8-4-7-11(16)17/h2-3,5-6H,4,7-8H2,1H3,(H,16,17)
InChIKeyWVCNHEJUXRBIMR-UHFFFAOYSA-N
MW262.27 g/mol
LogP0.56
Rot. Bonds4

About 4-(1-methyl-2,4-dioxoquinazolin-3-yl)butanoic acid

4-(1-methyl-2,4-dioxoquinazolin-3-yl)butanoic acid (PubChem CID 10730172) has the molecular formula C13H14N2O4 and a molecular weight of 262.27 g/mol. Its IUPAC name is 4-(1-methyl-2,4-dioxoquinazolin-3-yl)butanoic acid.

Molecular Properties

Compound Name4-(1-methyl-2,4-dioxoquinazolin-3-yl)butanoic acid
PubChem CID10730172
Molecular FormulaC13H14N2O4
Molecular Weight262.27 g/mol
Exact Mass262.10
IUPAC Name4-(1-methyl-2,4-dioxoquinazolin-3-yl)butanoic acid
SMILESCn1c(=O)n(CCCC(=O)O)c(=O)c2ccccc21
InChIInChI=1S/C13H14N2O4/c1-14-10-6-3-2-5-9(10)12(18)15(13(14)19)8-4-7-11(16)17/h2-3,5-6H,4,7-8H2,1H3,(H,16,17)
InChIKeyWVCNHEJUXRBIMR-UHFFFAOYSA-N
XLogP0.56
TPSA81.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.27
LogP ≤ 50.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(1-methyl-2,4-dioxoquinazolin-3-yl)butanoic acid?
The IUPAC name of 4-(1-methyl-2,4-dioxoquinazolin-3-yl)butanoic acid (CID 10730172) is 4-(1-methyl-2,4-dioxoquinazolin-3-yl)butanoic acid.
What is the SMILES notation for 4-(1-methyl-2,4-dioxoquinazolin-3-yl)butanoic acid?
The canonical SMILES for 4-(1-methyl-2,4-dioxoquinazolin-3-yl)butanoic acid is Cn1c(=O)n(CCCC(=O)O)c(=O)c2ccccc21.
What is the InChIKey of 4-(1-methyl-2,4-dioxoquinazolin-3-yl)butanoic acid?
The InChIKey is WVCNHEJUXRBIMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O4/c1-14-10-6-3-2-5-9(10)12(18)15(13(14)19)8-4-7-11(16)17/h2-3,5-6H,4,7-8H2,1H3,(H,16,17).
What are the key properties of 4-(1-methyl-2,4-dioxoquinazolin-3-yl)butanoic acid?
4-(1-methyl-2,4-dioxoquinazolin-3-yl)butanoic acid has a molecular weight of 262.27 g/mol, XLogP of 0.56, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-methyl-2,4-dioxoquinazolin-3-yl)butanoic acid is sourced from PubChem (CID 10730172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).