3-[[(3,4-dichlorophenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]methyl]benzoic acid

C22H17Cl2N3O4 — CID 505341

IUPAC3-[[(3,4-dichlorophenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]methyl]benzoic acid
SMILESO=C(O)c1cccc(CN(Cc2ccc(Cl)c(Cl)c2)C(=O)CC(=O)c2ncccn2)c1
InChIInChI=1S/C22H17Cl2N3O4/c23-17-6-5-15(10-18(17)24)13-27(12-14-3-1-4-16(9-14)22(30)31)20(29)11-19(28)21-25-7-2-8-26-21/h1-10H,11-13H2,(H,30,31)
InChIKeyKZCMDSPJSWQGBA-UHFFFAOYSA-N
MW458.30 g/mol
LogP4.28
Rot. Bonds8

About 3-[[(3,4-dichlorophenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]methyl]benzoic acid

3-[[(3,4-dichlorophenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]methyl]benzoic acid (PubChem CID 505341) has the molecular formula C22H17Cl2N3O4 and a molecular weight of 458.30 g/mol. Its IUPAC name is 3-[[(3,4-dichlorophenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[(3,4-dichlorophenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]methyl]benzoic acid
PubChem CID505341
Molecular FormulaC22H17Cl2N3O4
Molecular Weight458.30 g/mol
Exact Mass457.06
IUPAC Name3-[[(3,4-dichlorophenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]methyl]benzoic acid
SMILESO=C(O)c1cccc(CN(Cc2ccc(Cl)c(Cl)c2)C(=O)CC(=O)c2ncccn2)c1
InChIInChI=1S/C22H17Cl2N3O4/c23-17-6-5-15(10-18(17)24)13-27(12-14-3-1-4-16(9-14)22(30)31)20(29)11-19(28)21-25-7-2-8-26-21/h1-10H,11-13H2,(H,30,31)
InChIKeyKZCMDSPJSWQGBA-UHFFFAOYSA-N
XLogP4.28
TPSA100.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.30
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 3-[[(3,4-dichlorophenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]methyl]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-[(3,4-dichlorophenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-N,N-diethylbenzamide
CID 505274
N-(4-acetamido-3-chlorophenyl)-N-[(3,4-dichlorophenyl)methyl]-3-oxo-3-pyrimidin-2-ylpropanamide
CID 505301
3-[(4-amino-3-chlorophenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-N,N-dimethylbenzamide
CID 505201
4-[(3,4-dichlorophenyl)methyl-[3-(4-methoxypyrimidin-2-yl)-3-oxopropanoyl]amino]benzoic acid
CID 504981
3-[(3,4-dichlorophenyl)methyl-[3-(3-hydroxy-2-pyridinyl)-3-oxopropanoyl]amino]-N,N-dimethylbenzamide
CID 505342
3-[(4-chlorophenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-N,N-dimethylbenzamide
CID 505205
2-chloro-4-[(3,4-dichlorophenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-N-(2-hydroxyethyl)-N-methylbenzamide
CID 505288
N-[3-[(3,4-dichlorophenyl)methyl-ethylamino]-3-oxopropyl]benzamide
CID 55916150
3-[(3,5-dichloro-4-methoxyphenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-N,N-dimethylbenzamide
CID 505215
3-[[methyl(pyridin-2-ylmethyl)amino]methyl]benzoic acid
CID 43565174
3-[[4-[2-(3,4-dichlorophenyl)ethyl]piperazin-1-yl]methyl]benzoic acid
CID 122029349
3-[[[3-[[[3-[[[3-[[[3-[[[3-[[benzoyl(ethyl)amino]methyl]benzoyl]-ethylamino]methyl]benzoyl]-ethylamino]methyl]benzoyl]-ethylamino]methyl]benzoyl]-ethylamino]methyl]benzoyl]-ethylamino]methyl]benzoic acid
CID 56590718

Frequently Asked Questions

What is the IUPAC name of 3-[[(3,4-dichlorophenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]methyl]benzoic acid?
The IUPAC name of 3-[[(3,4-dichlorophenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]methyl]benzoic acid (CID 505341) is 3-[[(3,4-dichlorophenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]methyl]benzoic acid.
What is the SMILES notation for 3-[[(3,4-dichlorophenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]methyl]benzoic acid?
The canonical SMILES for 3-[[(3,4-dichlorophenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]methyl]benzoic acid is O=C(O)c1cccc(CN(Cc2ccc(Cl)c(Cl)c2)C(=O)CC(=O)c2ncccn2)c1.
What is the InChIKey of 3-[[(3,4-dichlorophenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]methyl]benzoic acid?
The InChIKey is KZCMDSPJSWQGBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17Cl2N3O4/c23-17-6-5-15(10-18(17)24)13-27(12-14-3-1-4-16(9-14)22(30)31)20(29)11-19(28)21-25-7-2-8-26-21/h1-10H,11-13H2,(H,30,31).
What are the key properties of 3-[[(3,4-dichlorophenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]methyl]benzoic acid?
3-[[(3,4-dichlorophenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]methyl]benzoic acid has a molecular weight of 458.30 g/mol, XLogP of 4.28, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3,4-dichlorophenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]methyl]benzoic acid is sourced from PubChem (CID 505341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).