4-[2-[6-(2,1,3-benzoxadiazol-5-ylmethylcarbamoyl)-1-methyl-2,4-dioxoquinazolin-3-yl]ethyl]benzoic acid

C26H21N5O6 — CID 174458249

IUPAC4-[2-[6-(2,1,3-benzoxadiazol-5-ylmethylcarbamoyl)-1-methyl-2,4-dioxoquinazolin-3-yl]ethyl]benzoic acid
SMILESCn1c(=O)n(CCc2ccc(C(=O)O)cc2)c(=O)c2cc(C(=O)NCc3ccc4nonc4c3)ccc21
InChIInChI=1S/C26H21N5O6/c1-30-22-9-7-18(23(32)27-14-16-4-8-20-21(12-16)29-37-28-20)13-19(22)24(33)31(26(30)36)11-10-15-2-5-17(6-3-15)25(34)35/h2-9,12-13H,10-11,14H2,1H3,(H,27,32)(H,34,35)
InChIKeyPAXFARIDMZFHLC-UHFFFAOYSA-N
MW499.48 g/mol
LogP2.11
Rot. Bonds7

About 4-[2-[6-(2,1,3-benzoxadiazol-5-ylmethylcarbamoyl)-1-methyl-2,4-dioxoquinazolin-3-yl]ethyl]benzoic acid

4-[2-[6-(2,1,3-benzoxadiazol-5-ylmethylcarbamoyl)-1-methyl-2,4-dioxoquinazolin-3-yl]ethyl]benzoic acid (PubChem CID 174458249) has the molecular formula C26H21N5O6 and a molecular weight of 499.48 g/mol. Its IUPAC name is 4-[2-[6-(2,1,3-benzoxadiazol-5-ylmethylcarbamoyl)-1-methyl-2,4-dioxoquinazolin-3-yl]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[6-(2,1,3-benzoxadiazol-5-ylmethylcarbamoyl)-1-methyl-2,4-dioxoquinazolin-3-yl]ethyl]benzoic acid
PubChem CID174458249
Molecular FormulaC26H21N5O6
Molecular Weight499.48 g/mol
Exact Mass499.15
IUPAC Name4-[2-[6-(2,1,3-benzoxadiazol-5-ylmethylcarbamoyl)-1-methyl-2,4-dioxoquinazolin-3-yl]ethyl]benzoic acid
SMILESCn1c(=O)n(CCc2ccc(C(=O)O)cc2)c(=O)c2cc(C(=O)NCc3ccc4nonc4c3)ccc21
InChIInChI=1S/C26H21N5O6/c1-30-22-9-7-18(23(32)27-14-16-4-8-20-21(12-16)29-37-28-20)13-19(22)24(33)31(26(30)36)11-10-15-2-5-17(6-3-15)25(34)35/h2-9,12-13H,10-11,14H2,1H3,(H,27,32)(H,34,35)
InChIKeyPAXFARIDMZFHLC-UHFFFAOYSA-N
XLogP2.11
TPSA149.32 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.48
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 4-[2-[6-(2,1,3-benzoxadiazol-5-ylmethylcarbamoyl)-1-methyl-2,4-dioxoquinazolin-3-yl]ethyl]benzoic acid with MolForge

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Related Compounds

4-[2-[1-methyl-2,4-dioxo-6-(pyridin-4-ylmethylcarbamoyl)quinazolin-3-yl]ethyl]benzoic acid
CID 174458277
N-[(4-methoxyphenyl)methyl]-1-methyl-2,4-dioxo-3-(3-phenylpropyl)quinazoline-6-carboxamide
CID 10115305
2-[6-[(4-methoxyphenyl)methylcarbamoyl]-1-methyl-2,4-dioxoquinazolin-3-yl]acetic acid
CID 70149214
3-benzyl-N-[(4-methoxyphenyl)methyl]-1-methyl-2,4-dioxoquinazoline-6-carboxamide
CID 10181036
3-(cyclopropylmethyl)-N-[(4-methoxyphenyl)methyl]-1-methyl-2,4-dioxoquinazoline-6-carboxamide
CID 10200588
N-[(4-methoxyphenyl)methyl]-1-methyl-3-(3-methylbut-2-enyl)-2,4-dioxoquinazoline-6-carboxamide
CID 10112057
(E)-4-[6-[(4-methoxyphenyl)methylcarbamoyl]-1-methyl-2,4-dioxoquinazolin-3-yl]but-2-enoic acid
CID 10137103
2-chloro-4-[[6-[(4-methoxyphenyl)methylcarbamoyl]-1-methyl-2,4-dioxoquinazolin-3-yl]methyl]benzoic acid
CID 70148537
1-methyl-3-[[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]-2,4-dioxoquinazoline-6-carboxylic acid
CID 91589765
N-(2,1,3-benzoxadiazol-5-ylmethyl)-4-ethynyl-3-methylbenzamide
CID 166387692
tert-butyl-[5-[[6-[(4-methoxyphenyl)methylcarbamoyl]-1-methyl-2,4-dioxoquinazolin-3-yl]methyl]-2-pyridinyl]carbamic acid
CID 70148240
3-[[4-(dimethylsulfamoyl)phenyl]methyl]-N-[(4-methoxyphenyl)methyl]-1-methyl-2,4-dioxoquinazoline-6-carboxamide
CID 10187024

Frequently Asked Questions

What is the IUPAC name of 4-[2-[6-(2,1,3-benzoxadiazol-5-ylmethylcarbamoyl)-1-methyl-2,4-dioxoquinazolin-3-yl]ethyl]benzoic acid?
The IUPAC name of 4-[2-[6-(2,1,3-benzoxadiazol-5-ylmethylcarbamoyl)-1-methyl-2,4-dioxoquinazolin-3-yl]ethyl]benzoic acid (CID 174458249) is 4-[2-[6-(2,1,3-benzoxadiazol-5-ylmethylcarbamoyl)-1-methyl-2,4-dioxoquinazolin-3-yl]ethyl]benzoic acid.
What is the SMILES notation for 4-[2-[6-(2,1,3-benzoxadiazol-5-ylmethylcarbamoyl)-1-methyl-2,4-dioxoquinazolin-3-yl]ethyl]benzoic acid?
The canonical SMILES for 4-[2-[6-(2,1,3-benzoxadiazol-5-ylmethylcarbamoyl)-1-methyl-2,4-dioxoquinazolin-3-yl]ethyl]benzoic acid is Cn1c(=O)n(CCc2ccc(C(=O)O)cc2)c(=O)c2cc(C(=O)NCc3ccc4nonc4c3)ccc21.
What is the InChIKey of 4-[2-[6-(2,1,3-benzoxadiazol-5-ylmethylcarbamoyl)-1-methyl-2,4-dioxoquinazolin-3-yl]ethyl]benzoic acid?
The InChIKey is PAXFARIDMZFHLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N5O6/c1-30-22-9-7-18(23(32)27-14-16-4-8-20-21(12-16)29-37-28-20)13-19(22)24(33)31(26(30)36)11-10-15-2-5-17(6-3-15)25(34)35/h2-9,12-13H,10-11,14H2,1H3,(H,27,32)(H,34,35).
What are the key properties of 4-[2-[6-(2,1,3-benzoxadiazol-5-ylmethylcarbamoyl)-1-methyl-2,4-dioxoquinazolin-3-yl]ethyl]benzoic acid?
4-[2-[6-(2,1,3-benzoxadiazol-5-ylmethylcarbamoyl)-1-methyl-2,4-dioxoquinazolin-3-yl]ethyl]benzoic acid has a molecular weight of 499.48 g/mol, XLogP of 2.11, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[6-(2,1,3-benzoxadiazol-5-ylmethylcarbamoyl)-1-methyl-2,4-dioxoquinazolin-3-yl]ethyl]benzoic acid is sourced from PubChem (CID 174458249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).