4-[(1,6-dimethyl-2,4-dioxoquinazolin-3-yl)methyl]cyclohepta-1,3,6-triene-1-carboxylic acid;ethane

C21H24N2O4 — CID 142859045

IUPAC4-[(1,6-dimethyl-2,4-dioxoquinazolin-3-yl)methyl]cyclohepta-1,3,6-triene-1-carboxylic acid;ethane
SMILESCC.Cc1ccc2c(c1)c(=O)n(CC1=CC=C(C(=O)O)C=CC1)c(=O)n2C
InChIInChI=1S/C19H18N2O4.C2H6/c1-12-6-9-16-15(10-12)17(22)21(19(25)20(16)2)11-13-4-3-5-14(8-7-13)18(23)24;1-2/h3,5-10H,4,11H2,1-2H3,(H,23,24);1-2H3
InChIKeyCOQLITAXHQVWQT-UHFFFAOYSA-N
MW368.43 g/mol
LogP2.93
Rot. Bonds3

About 4-[(1,6-dimethyl-2,4-dioxoquinazolin-3-yl)methyl]cyclohepta-1,3,6-triene-1-carboxylic acid;ethane

4-[(1,6-dimethyl-2,4-dioxoquinazolin-3-yl)methyl]cyclohepta-1,3,6-triene-1-carboxylic acid;ethane (PubChem CID 142859045) has the molecular formula C21H24N2O4 and a molecular weight of 368.43 g/mol. Its IUPAC name is 4-[(1,6-dimethyl-2,4-dioxoquinazolin-3-yl)methyl]cyclohepta-1,3,6-triene-1-carboxylic acid;ethane.

Molecular Properties

Compound Name4-[(1,6-dimethyl-2,4-dioxoquinazolin-3-yl)methyl]cyclohepta-1,3,6-triene-1-carboxylic acid;ethane
PubChem CID142859045
Molecular FormulaC21H24N2O4
Molecular Weight368.43 g/mol
Exact Mass368.17
IUPAC Name4-[(1,6-dimethyl-2,4-dioxoquinazolin-3-yl)methyl]cyclohepta-1,3,6-triene-1-carboxylic acid;ethane
SMILESCC.Cc1ccc2c(c1)c(=O)n(CC1=CC=C(C(=O)O)C=CC1)c(=O)n2C
InChIInChI=1S/C19H18N2O4.C2H6/c1-12-6-9-16-15(10-12)17(22)21(19(25)20(16)2)11-13-4-3-5-14(8-7-13)18(23)24;1-2/h3,5-10H,4,11H2,1-2H3,(H,23,24);1-2H3
InChIKeyCOQLITAXHQVWQT-UHFFFAOYSA-N
XLogP2.93
TPSA81.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[(1,6-dimethyl-2,4-dioxoquinazolin-3-yl)methyl]cyclohepta-1,3,6-triene-1-carboxylic acid;ethane with MolForge

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Related Compounds

3-(2-hydroxypropyl)-1,6-dimethylquinazoline-2,4-dione
CID 117262422
1,6-dimethyl-3-(methylaminomethyl)quinazoline-2,4-dione
CID 117262591
4-[(2,3,5-trimethylindol-1-yl)methyl]cyclohepta-1,3,6-trien-1-ol
CID 143599748
1,3,6-trimethylquinazoline-2,4-dione
CID 58376355
4-[(1-methyl-2,4,6-trioxo-7H-pyrido[3,4-d]pyrimidin-3-yl)methyl]benzoic acid
CID 22281874
1-methyl-3-[[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]-2,4-dioxoquinazoline-6-carboxylic acid
CID 91589765
2-(3-benzyl-6-methyl-2,4-dioxoquinazolin-1-yl)-N-butan-2-ylpropanamide
CID 71956412
1,6-dimethyl-3-[1-(methylamino)ethyl]quinazoline-2,4-dione
CID 117262593
6-bromo-3-(2-hydroxypropyl)-1-methylquinazoline-2,4-dione
CID 117262431
6-chloro-3-(2-hydroxypropyl)-1-methylquinazoline-2,4-dione
CID 117262430
4-[[1-methyl-2,4-dioxo-6-(2-phenylethynyl)quinazolin-3-yl]methyl]benzoic acid
CID 10223270
6-methyl-1-(2-oxo-2-pyrrolidin-1-ylethyl)-3-propylquinazoline-2,4-dione
CID 71956368

Frequently Asked Questions

What is the IUPAC name of 4-[(1,6-dimethyl-2,4-dioxoquinazolin-3-yl)methyl]cyclohepta-1,3,6-triene-1-carboxylic acid;ethane?
The IUPAC name of 4-[(1,6-dimethyl-2,4-dioxoquinazolin-3-yl)methyl]cyclohepta-1,3,6-triene-1-carboxylic acid;ethane (CID 142859045) is 4-[(1,6-dimethyl-2,4-dioxoquinazolin-3-yl)methyl]cyclohepta-1,3,6-triene-1-carboxylic acid;ethane.
What is the SMILES notation for 4-[(1,6-dimethyl-2,4-dioxoquinazolin-3-yl)methyl]cyclohepta-1,3,6-triene-1-carboxylic acid;ethane?
The canonical SMILES for 4-[(1,6-dimethyl-2,4-dioxoquinazolin-3-yl)methyl]cyclohepta-1,3,6-triene-1-carboxylic acid;ethane is CC.Cc1ccc2c(c1)c(=O)n(CC1=CC=C(C(=O)O)C=CC1)c(=O)n2C.
What is the InChIKey of 4-[(1,6-dimethyl-2,4-dioxoquinazolin-3-yl)methyl]cyclohepta-1,3,6-triene-1-carboxylic acid;ethane?
The InChIKey is COQLITAXHQVWQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O4.C2H6/c1-12-6-9-16-15(10-12)17(22)21(19(25)20(16)2)11-13-4-3-5-14(8-7-13)18(23)24;1-2/h3,5-10H,4,11H2,1-2H3,(H,23,24);1-2H3.
What are the key properties of 4-[(1,6-dimethyl-2,4-dioxoquinazolin-3-yl)methyl]cyclohepta-1,3,6-triene-1-carboxylic acid;ethane?
4-[(1,6-dimethyl-2,4-dioxoquinazolin-3-yl)methyl]cyclohepta-1,3,6-triene-1-carboxylic acid;ethane has a molecular weight of 368.43 g/mol, XLogP of 2.93, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1,6-dimethyl-2,4-dioxoquinazolin-3-yl)methyl]cyclohepta-1,3,6-triene-1-carboxylic acid;ethane is sourced from PubChem (CID 142859045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).