4-[2-[1-methyl-2,4-dioxo-6-(pyridin-4-ylmethylcarbamoyl)quinazolin-3-yl]ethyl]benzoic acid

C25H22N4O5 — CID 174458277

IUPAC4-[2-[1-methyl-2,4-dioxo-6-(pyridin-4-ylmethylcarbamoyl)quinazolin-3-yl]ethyl]benzoic acid
SMILESCn1c(=O)n(CCc2ccc(C(=O)O)cc2)c(=O)c2cc(C(=O)NCc3ccncc3)ccc21
InChIInChI=1S/C25H22N4O5/c1-28-21-7-6-19(22(30)27-15-17-8-11-26-12-9-17)14-20(21)23(31)29(25(28)34)13-10-16-2-4-18(5-3-16)24(32)33/h2-9,11-12,14H,10,13,15H2,1H3,(H,27,30)(H,32,33)
InChIKeyDDWJUAFDHBWJAK-UHFFFAOYSA-N
MW458.47 g/mol
LogP1.97
Rot. Bonds7

About 4-[2-[1-methyl-2,4-dioxo-6-(pyridin-4-ylmethylcarbamoyl)quinazolin-3-yl]ethyl]benzoic acid

4-[2-[1-methyl-2,4-dioxo-6-(pyridin-4-ylmethylcarbamoyl)quinazolin-3-yl]ethyl]benzoic acid (PubChem CID 174458277) has the molecular formula C25H22N4O5 and a molecular weight of 458.47 g/mol. Its IUPAC name is 4-[2-[1-methyl-2,4-dioxo-6-(pyridin-4-ylmethylcarbamoyl)quinazolin-3-yl]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[1-methyl-2,4-dioxo-6-(pyridin-4-ylmethylcarbamoyl)quinazolin-3-yl]ethyl]benzoic acid
PubChem CID174458277
Molecular FormulaC25H22N4O5
Molecular Weight458.47 g/mol
Exact Mass458.16
IUPAC Name4-[2-[1-methyl-2,4-dioxo-6-(pyridin-4-ylmethylcarbamoyl)quinazolin-3-yl]ethyl]benzoic acid
SMILESCn1c(=O)n(CCc2ccc(C(=O)O)cc2)c(=O)c2cc(C(=O)NCc3ccncc3)ccc21
InChIInChI=1S/C25H22N4O5/c1-28-21-7-6-19(22(30)27-15-17-8-11-26-12-9-17)14-20(21)23(31)29(25(28)34)13-10-16-2-4-18(5-3-16)24(32)33/h2-9,11-12,14H,10,13,15H2,1H3,(H,27,30)(H,32,33)
InChIKeyDDWJUAFDHBWJAK-UHFFFAOYSA-N
XLogP1.97
TPSA123.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.47
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[2-[1-methyl-2,4-dioxo-6-(pyridin-4-ylmethylcarbamoyl)quinazolin-3-yl]ethyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[2-[6-(2,1,3-benzoxadiazol-5-ylmethylcarbamoyl)-1-methyl-2,4-dioxoquinazolin-3-yl]ethyl]benzoic acid
CID 174458249
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
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
3-(cyclopropylmethyl)-N-[(4-methoxyphenyl)methyl]-1-methyl-2,4-dioxoquinazoline-6-carboxamide
CID 10200588
2-chloro-4-[[6-[(4-methoxyphenyl)methylcarbamoyl]-1-methyl-2,4-dioxoquinazolin-3-yl]methyl]benzoic acid
CID 70148537
N-[(4-methoxyphenyl)methyl]-1-methyl-2,4-dioxo-3-[(E)-3-pyridin-3-ylprop-2-enyl]quinazoline-6-carboxamide
CID 10204611
tert-butyl-[5-[[6-[(4-methoxyphenyl)methylcarbamoyl]-1-methyl-2,4-dioxoquinazolin-3-yl]methyl]-2-pyridinyl]carbamic acid
CID 70148240
5-ethyl-4-oxo-N-(pyridin-4-ylmethyl)pyrazolo[1,5-a]quinoxaline-7-carboxamide
CID 53186584
3-methyl-2-oxo-1-(2-phenylethyl)benzimidazole-5-carboxylic acid
CID 50958155

Frequently Asked Questions

What is the IUPAC name of 4-[2-[1-methyl-2,4-dioxo-6-(pyridin-4-ylmethylcarbamoyl)quinazolin-3-yl]ethyl]benzoic acid?
The IUPAC name of 4-[2-[1-methyl-2,4-dioxo-6-(pyridin-4-ylmethylcarbamoyl)quinazolin-3-yl]ethyl]benzoic acid (CID 174458277) is 4-[2-[1-methyl-2,4-dioxo-6-(pyridin-4-ylmethylcarbamoyl)quinazolin-3-yl]ethyl]benzoic acid.
What is the SMILES notation for 4-[2-[1-methyl-2,4-dioxo-6-(pyridin-4-ylmethylcarbamoyl)quinazolin-3-yl]ethyl]benzoic acid?
The canonical SMILES for 4-[2-[1-methyl-2,4-dioxo-6-(pyridin-4-ylmethylcarbamoyl)quinazolin-3-yl]ethyl]benzoic acid is Cn1c(=O)n(CCc2ccc(C(=O)O)cc2)c(=O)c2cc(C(=O)NCc3ccncc3)ccc21.
What is the InChIKey of 4-[2-[1-methyl-2,4-dioxo-6-(pyridin-4-ylmethylcarbamoyl)quinazolin-3-yl]ethyl]benzoic acid?
The InChIKey is DDWJUAFDHBWJAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O5/c1-28-21-7-6-19(22(30)27-15-17-8-11-26-12-9-17)14-20(21)23(31)29(25(28)34)13-10-16-2-4-18(5-3-16)24(32)33/h2-9,11-12,14H,10,13,15H2,1H3,(H,27,30)(H,32,33).
What are the key properties of 4-[2-[1-methyl-2,4-dioxo-6-(pyridin-4-ylmethylcarbamoyl)quinazolin-3-yl]ethyl]benzoic acid?
4-[2-[1-methyl-2,4-dioxo-6-(pyridin-4-ylmethylcarbamoyl)quinazolin-3-yl]ethyl]benzoic acid has a molecular weight of 458.47 g/mol, XLogP of 1.97, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[1-methyl-2,4-dioxo-6-(pyridin-4-ylmethylcarbamoyl)quinazolin-3-yl]ethyl]benzoic acid is sourced from PubChem (CID 174458277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).