2,4-dioxo-3-[(4-pyrrolidin-1-ylphenyl)methyl]-1H-quinazoline-7-carboxylic acid

C20H19N3O4 — CID 56771826

IUPAC2,4-dioxo-3-[(4-pyrrolidin-1-ylphenyl)methyl]-1H-quinazoline-7-carboxylic acid
SMILESO=C(O)c1ccc2c(=O)n(Cc3ccc(N4CCCC4)cc3)c(=O)[nH]c2c1
InChIInChI=1S/C20H19N3O4/c24-18-16-8-5-14(19(25)26)11-17(16)21-20(27)23(18)12-13-3-6-15(7-4-13)22-9-1-2-10-22/h3-8,11H,1-2,9-10,12H2,(H,21,27)(H,25,26)
InChIKeyFREKNMBOSQHGGE-UHFFFAOYSA-N
MW365.39 g/mol
LogP2.04
Rot. Bonds4

About 2,4-dioxo-3-[(4-pyrrolidin-1-ylphenyl)methyl]-1H-quinazoline-7-carboxylic acid

2,4-dioxo-3-[(4-pyrrolidin-1-ylphenyl)methyl]-1H-quinazoline-7-carboxylic acid (PubChem CID 56771826) has the molecular formula C20H19N3O4 and a molecular weight of 365.39 g/mol. Its IUPAC name is 2,4-dioxo-3-[(4-pyrrolidin-1-ylphenyl)methyl]-1H-quinazoline-7-carboxylic acid.

Molecular Properties

Compound Name2,4-dioxo-3-[(4-pyrrolidin-1-ylphenyl)methyl]-1H-quinazoline-7-carboxylic acid
PubChem CID56771826
Molecular FormulaC20H19N3O4
Molecular Weight365.39 g/mol
Exact Mass365.14
IUPAC Name2,4-dioxo-3-[(4-pyrrolidin-1-ylphenyl)methyl]-1H-quinazoline-7-carboxylic acid
SMILESO=C(O)c1ccc2c(=O)n(Cc3ccc(N4CCCC4)cc3)c(=O)[nH]c2c1
InChIInChI=1S/C20H19N3O4/c24-18-16-8-5-14(19(25)26)11-17(16)21-20(27)23(18)12-13-3-6-15(7-4-13)22-9-1-2-10-22/h3-8,11H,1-2,9-10,12H2,(H,21,27)(H,25,26)
InChIKeyFREKNMBOSQHGGE-UHFFFAOYSA-N
XLogP2.04
TPSA95.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.39
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

4-((1-Methyl-2,4-dioxo-6-(3-phenylprop-1-YN-1-YL)-1,4-dihydroquinazolin-3(2H)-YL)methyl)benzoic acid
CID 10224181
4-{[3-(4-{[(2-Methylphenyl)carbamoyl]amino}phenyl)-2-oxo-1,2-dihydropyridin-1-yl]methyl}benzoic acid
CID 9981351
3-(2-Methylpropyl)-4-oxo-2-sulfanyl-3,4-dihydroquinazoline-7-carboxylic acid
CID 2546211
3-(2,4-Dioxo-1,3-diazinan-1-yl)-4-methylbenzoic acid
CID 139534352
6-(7-methoxycarbonyl-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanoic acid
CID 4384925
methyl 3-[3-(diethylamino)propyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate
CID 866393
methyl 3-[[4-(cyclopentylcarbamoyl)phenyl]methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate
CID 4124906
3-(4-Fluorophenyl)-4-oxo-2-sulfanyl-3,4-dihydroquinazoline-7-carboxylic acid
CID 3324451
2-[3-[3-(4-Morpholinyl)propyl]-4-oxo-1,2-dihydroquinazolin-2-yl]benzoic acid
CID 2815288
Methyl 3-{6-[4-(4-fluorophenyl)piperazin-1-yl]-6-oxohexyl}-2,4-dioxo-1,2,3,4-tetrahydroquinazoline-7-carboxylate
CID 3239665
Methyl 3-(2-methoxyethyl)-2,4-dioxo-1,2,3,4-tetrahydroquinazoline-7-carboxylate
CID 3242692
methyl 3-[6-(benzylamino)-6-oxohexyl]-2,4-dioxo-1H-quinazoline-7-carboxylate
CID 4091973

Frequently Asked Questions

What is the IUPAC name of 2,4-dioxo-3-[(4-pyrrolidin-1-ylphenyl)methyl]-1H-quinazoline-7-carboxylic acid?
The IUPAC name of 2,4-dioxo-3-[(4-pyrrolidin-1-ylphenyl)methyl]-1H-quinazoline-7-carboxylic acid (CID 56771826) is 2,4-dioxo-3-[(4-pyrrolidin-1-ylphenyl)methyl]-1H-quinazoline-7-carboxylic acid.
What is the SMILES notation for 2,4-dioxo-3-[(4-pyrrolidin-1-ylphenyl)methyl]-1H-quinazoline-7-carboxylic acid?
The canonical SMILES for 2,4-dioxo-3-[(4-pyrrolidin-1-ylphenyl)methyl]-1H-quinazoline-7-carboxylic acid is O=C(O)c1ccc2c(=O)n(Cc3ccc(N4CCCC4)cc3)c(=O)[nH]c2c1.
What is the InChIKey of 2,4-dioxo-3-[(4-pyrrolidin-1-ylphenyl)methyl]-1H-quinazoline-7-carboxylic acid?
The InChIKey is FREKNMBOSQHGGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O4/c24-18-16-8-5-14(19(25)26)11-17(16)21-20(27)23(18)12-13-3-6-15(7-4-13)22-9-1-2-10-22/h3-8,11H,1-2,9-10,12H2,(H,21,27)(H,25,26).
What are the key properties of 2,4-dioxo-3-[(4-pyrrolidin-1-ylphenyl)methyl]-1H-quinazoline-7-carboxylic acid?
2,4-dioxo-3-[(4-pyrrolidin-1-ylphenyl)methyl]-1H-quinazoline-7-carboxylic acid has a molecular weight of 365.39 g/mol, XLogP of 2.04, 4 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-pyrrolidin-1-ylphenyl)methyl]-1H-quinazoline-7-carboxylic acid is sourced from PubChem (CID 56771826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).