3-(3,5-dimethylphenyl)-2,4-dioxo-1H-quinazoline-7-carboxylic acid

C17H14N2O4 — CID 71296246

IUPAC3-(3,5-dimethylphenyl)-2,4-dioxo-1H-quinazoline-7-carboxylic acid
SMILESCc1cc(C)cc(-n2c(=O)[nH]c3cc(C(=O)O)ccc3c2=O)c1
InChIInChI=1S/C17H14N2O4/c1-9-5-10(2)7-12(6-9)19-15(20)13-4-3-11(16(21)22)8-14(13)18-17(19)23/h3-8H,1-2H3,(H,18,23)(H,21,22)
InChIKeyQZWZCFLPOVHLOW-UHFFFAOYSA-N
MW310.31 g/mol
LogP1.99
Rot. Bonds2

About 3-(3,5-dimethylphenyl)-2,4-dioxo-1H-quinazoline-7-carboxylic acid

3-(3,5-dimethylphenyl)-2,4-dioxo-1H-quinazoline-7-carboxylic acid (PubChem CID 71296246) has the molecular formula C17H14N2O4 and a molecular weight of 310.31 g/mol. Its IUPAC name is 3-(3,5-dimethylphenyl)-2,4-dioxo-1H-quinazoline-7-carboxylic acid.

Molecular Properties

Compound Name3-(3,5-dimethylphenyl)-2,4-dioxo-1H-quinazoline-7-carboxylic acid
PubChem CID71296246
Molecular FormulaC17H14N2O4
Molecular Weight310.31 g/mol
Exact Mass310.10
IUPAC Name3-(3,5-dimethylphenyl)-2,4-dioxo-1H-quinazoline-7-carboxylic acid
SMILESCc1cc(C)cc(-n2c(=O)[nH]c3cc(C(=O)O)ccc3c2=O)c1
InChIInChI=1S/C17H14N2O4/c1-9-5-10(2)7-12(6-9)19-15(20)13-4-3-11(16(21)22)8-14(13)18-17(19)23/h3-8H,1-2H3,(H,18,23)(H,21,22)
InChIKeyQZWZCFLPOVHLOW-UHFFFAOYSA-N
XLogP1.99
TPSA92.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.31
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-ethylphenyl)-2,4-dioxo-1H-quinazoline-7-carboxylic acid
CID 53334943
3-(3-chlorophenyl)-2,4-dioxo-1H-quinazoline-7-carboxylic acid
CID 16774187
3-(3-methylphenyl)-N-methylsulfonyl-2,4-dioxo-1H-quinazoline-7-carboxamide
CID 146154438
N-methoxy-N-methyl-2,4-dioxo-3-phenyl-1H-quinazoline-7-carboxamide
CID 17445259
3-(4-fluorophenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylic acid
CID 3324451
2,4-dioxo-3-phenyl-N-prop-2-ynyl-1H-quinazoline-7-carboxamide
CID 17434509
N-(2-methoxyethyl)-2,4-dioxo-3-phenyl-1H-quinazoline-7-carboxamide
CID 17412668
N-(3,5-dimethylphenyl)-4-oxo-3-phenyl-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 15994607
1-(2-chloro-4-methylphenyl)-2-oxo-3H-benzimidazole-5-carboxylic acid
CID 29077056
N-(2-benzylsulfanylethyl)-3-(4-methylphenyl)-2,4-dioxo-1H-quinazoline-7-carboxamide
CID 15996626
3-[3-(dimethylamino)propyl]-2,4-dioxo-1H-quinazoline-7-carboxylic acid
CID 56771840
N-(1-methylpyrazol-3-yl)-2,4-dioxo-3-phenyl-1H-quinazoline-7-carboxamide
CID 17494842

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethylphenyl)-2,4-dioxo-1H-quinazoline-7-carboxylic acid?
The IUPAC name of 3-(3,5-dimethylphenyl)-2,4-dioxo-1H-quinazoline-7-carboxylic acid (CID 71296246) is 3-(3,5-dimethylphenyl)-2,4-dioxo-1H-quinazoline-7-carboxylic acid.
What is the SMILES notation for 3-(3,5-dimethylphenyl)-2,4-dioxo-1H-quinazoline-7-carboxylic acid?
The canonical SMILES for 3-(3,5-dimethylphenyl)-2,4-dioxo-1H-quinazoline-7-carboxylic acid is Cc1cc(C)cc(-n2c(=O)[nH]c3cc(C(=O)O)ccc3c2=O)c1.
What is the InChIKey of 3-(3,5-dimethylphenyl)-2,4-dioxo-1H-quinazoline-7-carboxylic acid?
The InChIKey is QZWZCFLPOVHLOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O4/c1-9-5-10(2)7-12(6-9)19-15(20)13-4-3-11(16(21)22)8-14(13)18-17(19)23/h3-8H,1-2H3,(H,18,23)(H,21,22).
What are the key properties of 3-(3,5-dimethylphenyl)-2,4-dioxo-1H-quinazoline-7-carboxylic acid?
3-(3,5-dimethylphenyl)-2,4-dioxo-1H-quinazoline-7-carboxylic acid has a molecular weight of 310.31 g/mol, XLogP of 1.99, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethylphenyl)-2,4-dioxo-1H-quinazoline-7-carboxylic acid is sourced from PubChem (CID 71296246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).