3-(3-methylbutyl)-2,4-dioxo-4aH-quinazoline-7-carboxylic acid

C14H16N2O4 — CID 75086117

IUPAC3-(3-methylbutyl)-2,4-dioxo-4aH-quinazoline-7-carboxylic acid
SMILESCC(C)CCN1C(=O)N=C2C=C(C(=O)O)C=CC2C1=O
InChIInChI=1S/C14H16N2O4/c1-8(2)5-6-16-12(17)10-4-3-9(13(18)19)7-11(10)15-14(16)20/h3-4,7-8,10H,5-6H2,1-2H3,(H,18,19)
InChIKeyZASARXLKKFKLKQ-UHFFFAOYSA-N
MW276.29 g/mol
LogP1.63
Rot. Bonds4

About 3-(3-methylbutyl)-2,4-dioxo-4aH-quinazoline-7-carboxylic acid

3-(3-methylbutyl)-2,4-dioxo-4aH-quinazoline-7-carboxylic acid (PubChem CID 75086117) has the molecular formula C14H16N2O4 and a molecular weight of 276.29 g/mol. Its IUPAC name is 3-(3-methylbutyl)-2,4-dioxo-4aH-quinazoline-7-carboxylic acid.

Molecular Properties

Compound Name3-(3-methylbutyl)-2,4-dioxo-4aH-quinazoline-7-carboxylic acid
PubChem CID75086117
Molecular FormulaC14H16N2O4
Molecular Weight276.29 g/mol
Exact Mass276.11
IUPAC Name3-(3-methylbutyl)-2,4-dioxo-4aH-quinazoline-7-carboxylic acid
SMILESCC(C)CCN1C(=O)N=C2C=C(C(=O)O)C=CC2C1=O
InChIInChI=1S/C14H16N2O4/c1-8(2)5-6-16-12(17)10-4-3-9(13(18)19)7-11(10)15-14(16)20/h3-4,7-8,10H,5-6H2,1-2H3,(H,18,19)
InChIKeyZASARXLKKFKLKQ-UHFFFAOYSA-N
XLogP1.63
TPSA87.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.29
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(3-methylbutyl)-2,4-dioxo-4aH-quinazoline-7-carboxylic acid?
The IUPAC name of 3-(3-methylbutyl)-2,4-dioxo-4aH-quinazoline-7-carboxylic acid (CID 75086117) is 3-(3-methylbutyl)-2,4-dioxo-4aH-quinazoline-7-carboxylic acid.
What is the SMILES notation for 3-(3-methylbutyl)-2,4-dioxo-4aH-quinazoline-7-carboxylic acid?
The canonical SMILES for 3-(3-methylbutyl)-2,4-dioxo-4aH-quinazoline-7-carboxylic acid is CC(C)CCN1C(=O)N=C2C=C(C(=O)O)C=CC2C1=O.
What is the InChIKey of 3-(3-methylbutyl)-2,4-dioxo-4aH-quinazoline-7-carboxylic acid?
The InChIKey is ZASARXLKKFKLKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O4/c1-8(2)5-6-16-12(17)10-4-3-9(13(18)19)7-11(10)15-14(16)20/h3-4,7-8,10H,5-6H2,1-2H3,(H,18,19).
What are the key properties of 3-(3-methylbutyl)-2,4-dioxo-4aH-quinazoline-7-carboxylic acid?
3-(3-methylbutyl)-2,4-dioxo-4aH-quinazoline-7-carboxylic acid has a molecular weight of 276.29 g/mol, XLogP of 1.63, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylbutyl)-2,4-dioxo-4aH-quinazoline-7-carboxylic acid is sourced from PubChem (CID 75086117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).