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

C12H12N2O4 — CID 3241251

IUPAC4-(2,4-dioxo-1H-quinazolin-3-yl)butanoic acid
SMILESO=C(O)CCCn1c(=O)[nH]c2ccccc2c1=O
InChIInChI=1S/C12H12N2O4/c15-10(16)6-3-7-14-11(17)8-4-1-2-5-9(8)13-12(14)18/h1-2,4-5H,3,6-7H2,(H,13,18)(H,15,16)
InChIKeyBTFBXFKMCKLOBG-UHFFFAOYSA-N
MW248.24 g/mol
LogP0.55
Rot. Bonds4

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

4-(2,4-dioxo-1H-quinazolin-3-yl)butanoic acid (PubChem CID 3241251) has the molecular formula C12H12N2O4 and a molecular weight of 248.24 g/mol. Its IUPAC name is 4-(2,4-dioxo-1H-quinazolin-3-yl)butanoic acid.

Molecular Properties

Compound Name4-(2,4-dioxo-1H-quinazolin-3-yl)butanoic acid
PubChem CID3241251
Molecular FormulaC12H12N2O4
Molecular Weight248.24 g/mol
Exact Mass248.08
IUPAC Name4-(2,4-dioxo-1H-quinazolin-3-yl)butanoic acid
SMILESO=C(O)CCCn1c(=O)[nH]c2ccccc2c1=O
InChIInChI=1S/C12H12N2O4/c15-10(16)6-3-7-14-11(17)8-4-1-2-5-9(8)13-12(14)18/h1-2,4-5H,3,6-7H2,(H,13,18)(H,15,16)
InChIKeyBTFBXFKMCKLOBG-UHFFFAOYSA-N
XLogP0.55
TPSA92.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.24
LogP ≤ 50.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

Quinazolinedione
CID 64048
3-(2-chloroethyl)(1H,3H)quinazoline-2,4-dione
CID 78766
3-Hydroxy-1,2,3,4-tetrahydroquinazoline-2,4-dione
CID 220188
3-Propyl-1,2,3,4-tetrahydroquinazoline-2,4-dione
CID 4344644
Glycosmicine
CID 11788
2,3-Dihydro-2-(4-methylphenyl)-4(1H)-quinazolinone
CID 2818760
2,3-Dihydro-2-methyl-4(1H)-quinazolinone
CID 14807234
2,3-Dihydro-2-(3-methylphenyl)-4(1H)-quinazolinone
CID 292559
3-Allyl-2-mercapto-3H-quinazolin-4-one
CID 657947
3-(2-Phenylethyl)-2-sulfanyl-3,4-dihydroquinazolin-4-one
CID 696887
2-(4-(dimethylamino)phenyl)-2,3-dihydroquinazolin-4(1H)-one
CID 3157451
5-Fluoro-1-[4-(4-phenyl-3,6-dihydropyridin-1(2H)-YL)butyl]quinazoline-2,4(1H,3H)-dione
CID 448890

Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dioxo-1H-quinazolin-3-yl)butanoic acid?
The IUPAC name of 4-(2,4-dioxo-1H-quinazolin-3-yl)butanoic acid (CID 3241251) is 4-(2,4-dioxo-1H-quinazolin-3-yl)butanoic acid.
What is the SMILES notation for 4-(2,4-dioxo-1H-quinazolin-3-yl)butanoic acid?
The canonical SMILES for 4-(2,4-dioxo-1H-quinazolin-3-yl)butanoic acid is O=C(O)CCCn1c(=O)[nH]c2ccccc2c1=O.
What is the InChIKey of 4-(2,4-dioxo-1H-quinazolin-3-yl)butanoic acid?
The InChIKey is BTFBXFKMCKLOBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O4/c15-10(16)6-3-7-14-11(17)8-4-1-2-5-9(8)13-12(14)18/h1-2,4-5H,3,6-7H2,(H,13,18)(H,15,16).
What are the key properties of 4-(2,4-dioxo-1H-quinazolin-3-yl)butanoic acid?
4-(2,4-dioxo-1H-quinazolin-3-yl)butanoic acid has a molecular weight of 248.24 g/mol, XLogP of 0.55, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dioxo-1H-quinazolin-3-yl)butanoic acid is sourced from PubChem (CID 3241251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).