2,4-dioxo-3-pentyl-1H-quinazoline-7-carboxylic acid

C14H16N2O4 — CID 3241204

IUPAC2,4-dioxo-3-pentyl-1H-quinazoline-7-carboxylic acid
SMILESCCCCCn1c(=O)[nH]c2cc(C(=O)O)ccc2c1=O
InChIInChI=1S/C14H16N2O4/c1-2-3-4-7-16-12(17)10-6-5-9(13(18)19)8-11(10)15-14(16)20/h5-6,8H,2-4,7H2,1H3,(H,15,20)(H,18,19)
InChIKeyRYNCBJQCAPVYLQ-UHFFFAOYSA-N
MW276.29 g/mol
LogP1.58
Rot. Bonds5

About 2,4-dioxo-3-pentyl-1H-quinazoline-7-carboxylic acid

2,4-dioxo-3-pentyl-1H-quinazoline-7-carboxylic acid (PubChem CID 3241204) has the molecular formula C14H16N2O4 and a molecular weight of 276.29 g/mol. Its IUPAC name is 2,4-dioxo-3-pentyl-1H-quinazoline-7-carboxylic acid.

Molecular Properties

Compound Name2,4-dioxo-3-pentyl-1H-quinazoline-7-carboxylic acid
PubChem CID3241204
Molecular FormulaC14H16N2O4
Molecular Weight276.29 g/mol
Exact Mass276.11
IUPAC Name2,4-dioxo-3-pentyl-1H-quinazoline-7-carboxylic acid
SMILESCCCCCn1c(=O)[nH]c2cc(C(=O)O)ccc2c1=O
InChIInChI=1S/C14H16N2O4/c1-2-3-4-7-16-12(17)10-6-5-9(13(18)19)8-11(10)15-14(16)20/h5-6,8H,2-4,7H2,1H3,(H,15,20)(H,18,19)
InChIKeyRYNCBJQCAPVYLQ-UHFFFAOYSA-N
XLogP1.58
TPSA92.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.29
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2,4-dioxo-3-pentyl-1H-quinazoline-7-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,4-dioxo-3-pentyl-1H-quinazoline-7-carboxylic acid?
The IUPAC name of 2,4-dioxo-3-pentyl-1H-quinazoline-7-carboxylic acid (CID 3241204) is 2,4-dioxo-3-pentyl-1H-quinazoline-7-carboxylic acid.
What is the SMILES notation for 2,4-dioxo-3-pentyl-1H-quinazoline-7-carboxylic acid?
The canonical SMILES for 2,4-dioxo-3-pentyl-1H-quinazoline-7-carboxylic acid is CCCCCn1c(=O)[nH]c2cc(C(=O)O)ccc2c1=O.
What is the InChIKey of 2,4-dioxo-3-pentyl-1H-quinazoline-7-carboxylic acid?
The InChIKey is RYNCBJQCAPVYLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O4/c1-2-3-4-7-16-12(17)10-6-5-9(13(18)19)8-11(10)15-14(16)20/h5-6,8H,2-4,7H2,1H3,(H,15,20)(H,18,19).
What are the key properties of 2,4-dioxo-3-pentyl-1H-quinazoline-7-carboxylic acid?
2,4-dioxo-3-pentyl-1H-quinazoline-7-carboxylic acid has a molecular weight of 276.29 g/mol, XLogP of 1.58, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dioxo-3-pentyl-1H-quinazoline-7-carboxylic acid is sourced from PubChem (CID 3241204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).