2,4-dioxo-3-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1H-quinazoline-6-carboxylic acid

C24H25N3O4 — CID 19092311

IUPAC2,4-dioxo-3-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1H-quinazoline-6-carboxylic acid
SMILESO=C(O)c1ccc2[nH]c(=O)n(CCCCN3CC=C(c4ccccc4)CC3)c(=O)c2c1
InChIInChI=1S/C24H25N3O4/c28-22-20-16-19(23(29)30)8-9-21(20)25-24(31)27(22)13-5-4-12-26-14-10-18(11-15-26)17-6-2-1-3-7-17/h1-3,6-10,16H,4-5,11-15H2,(H,25,31)(H,29,30)
InChIKeyTWLYEOMYJSNLIB-UHFFFAOYSA-N
MW419.48 g/mol
LogP2.96
Rot. Bonds7

About 2,4-dioxo-3-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1H-quinazoline-6-carboxylic acid

2,4-dioxo-3-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1H-quinazoline-6-carboxylic acid (PubChem CID 19092311) has the molecular formula C24H25N3O4 and a molecular weight of 419.48 g/mol. Its IUPAC name is 2,4-dioxo-3-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1H-quinazoline-6-carboxylic acid.

Molecular Properties

Compound Name2,4-dioxo-3-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1H-quinazoline-6-carboxylic acid
PubChem CID19092311
Molecular FormulaC24H25N3O4
Molecular Weight419.48 g/mol
Exact Mass419.18
IUPAC Name2,4-dioxo-3-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1H-quinazoline-6-carboxylic acid
SMILESO=C(O)c1ccc2[nH]c(=O)n(CCCCN3CC=C(c4ccccc4)CC3)c(=O)c2c1
InChIInChI=1S/C24H25N3O4/c28-22-20-16-19(23(29)30)8-9-21(20)25-24(31)27(22)13-5-4-12-26-14-10-18(11-15-26)17-6-2-1-3-7-17/h1-3,6-10,16H,4-5,11-15H2,(H,25,31)(H,29,30)
InChIKeyTWLYEOMYJSNLIB-UHFFFAOYSA-N
XLogP2.96
TPSA95.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.48
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,4-dioxo-3-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1H-quinazoline-6-carboxylic acid?
The IUPAC name of 2,4-dioxo-3-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1H-quinazoline-6-carboxylic acid (CID 19092311) is 2,4-dioxo-3-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1H-quinazoline-6-carboxylic acid.
What is the SMILES notation for 2,4-dioxo-3-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1H-quinazoline-6-carboxylic acid?
The canonical SMILES for 2,4-dioxo-3-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1H-quinazoline-6-carboxylic acid is O=C(O)c1ccc2[nH]c(=O)n(CCCCN3CC=C(c4ccccc4)CC3)c(=O)c2c1.
What is the InChIKey of 2,4-dioxo-3-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1H-quinazoline-6-carboxylic acid?
The InChIKey is TWLYEOMYJSNLIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O4/c28-22-20-16-19(23(29)30)8-9-21(20)25-24(31)27(22)13-5-4-12-26-14-10-18(11-15-26)17-6-2-1-3-7-17/h1-3,6-10,16H,4-5,11-15H2,(H,25,31)(H,29,30).
What are the key properties of 2,4-dioxo-3-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1H-quinazoline-6-carboxylic acid?
2,4-dioxo-3-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1H-quinazoline-6-carboxylic acid has a molecular weight of 419.48 g/mol, XLogP of 2.96, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dioxo-3-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1H-quinazoline-6-carboxylic acid is sourced from PubChem (CID 19092311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).