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

C21H15Cl2N3O4 — CID 505183

IUPAC3-[(3,4-dichlorophenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]benzoic acid
SMILESO=C(O)c1cccc(N(Cc2ccc(Cl)c(Cl)c2)C(=O)CC(=O)c2ncccn2)c1
InChIInChI=1S/C21H15Cl2N3O4/c22-16-6-5-13(9-17(16)23)12-26(15-4-1-3-14(10-15)21(29)30)19(28)11-18(27)20-24-7-2-8-25-20/h1-10H,11-12H2,(H,29,30)
InChIKeyOCVFYVCXBUXDOP-UHFFFAOYSA-N
MW444.27 g/mol
LogP4.29
Rot. Bonds7

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

3-[(3,4-dichlorophenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]benzoic acid (PubChem CID 505183) has the molecular formula C21H15Cl2N3O4 and a molecular weight of 444.27 g/mol. Its IUPAC name is 3-[(3,4-dichlorophenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]benzoic acid.

Molecular Properties

Compound Name3-[(3,4-dichlorophenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]benzoic acid
PubChem CID505183
Molecular FormulaC21H15Cl2N3O4
Molecular Weight444.27 g/mol
Exact Mass443.04
IUPAC Name3-[(3,4-dichlorophenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]benzoic acid
SMILESO=C(O)c1cccc(N(Cc2ccc(Cl)c(Cl)c2)C(=O)CC(=O)c2ncccn2)c1
InChIInChI=1S/C21H15Cl2N3O4/c22-16-6-5-13(9-17(16)23)12-26(15-4-1-3-14(10-15)21(29)30)19(28)11-18(27)20-24-7-2-8-25-20/h1-10H,11-12H2,(H,29,30)
InChIKeyOCVFYVCXBUXDOP-UHFFFAOYSA-N
XLogP4.29
TPSA100.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.27
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[(3,4-dichlorophenyl)methyl-(3-oxo-3-pyrimidin-2-yl-propanoyl)amino]-N,N-dimethyl-benzamide
CID 504979
3-[(3,4-dichlorophenyl)methyl-[3-[4-(dimethylamino)pyrimidin-2-yl]-3-oxo-propanoyl]amino]-N,N-dimethyl-benzamide
CID 504980
4-[(3,4-Dichlorophenyl)methyl-[3-(4-methoxypyrimidin-2-yl)-3-oxo-propanoyl]amino]benzoic acid
CID 504981
2-Chloro-4-[(3,4-dichlorophenyl)methyl-[3-(4-methoxypyrimidin-2-yl)-3-oxo-propanoyl]amino]benzoic acid
CID 504983
3-[(3-chlorophenyl)methyl-(3-oxo-3-pyrimidin-2-yl-propanoyl)amino]-N,N-dimethyl-benzamide
CID 505208
2-Chloro-5-[2-naphthylmethyl-(3-oxo-3-pyrimidin-2-yl-propanoyl)amino]benzoic acid
CID 505037
5-[(3,4-dichlorophenyl)methyl-(3-oxo-3-pyrimidin-2-yl-propanoyl)amino]-N,N,2-trimethyl-benzamide
CID 505167
2-chloro-5-[(3,4-dichlorophenyl)methyl-(3-oxo-3-pyrimidin-2-yl-propanoyl)amino]-N,N-dimethyl-benzamide
CID 505170
3-[(3-chloro-4-hydroxy-phenyl)methyl-(3-oxo-3-pyrimidin-2-yl-propanoyl)amino]-N,N-dimethyl-benzamide
CID 505175
3-[(3,4-dichlorophenyl)methyl-(3-oxo-3-pyrimidin-2-yl-propanoyl)amino]-N-methyl-benzamide
CID 505184
N-[(3,4-dichlorophenyl)methyl]-3-oxo-3-pyrimidin-2-yl-N-[3-(pyrrolidine-1-carbonyl)phenyl]propanamide
CID 505185
5-[(3,4-Dichloro-benzyl)-(3-oxo-3-pyrimidin-2-yl-propionyl)-amino]-N,N,N',N'-tetramethyl-isophthalamide
CID 505186

Frequently Asked Questions

What is the IUPAC name of 3-[(3,4-dichlorophenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]benzoic acid?
The IUPAC name of 3-[(3,4-dichlorophenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]benzoic acid (CID 505183) is 3-[(3,4-dichlorophenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]benzoic acid.
What is the SMILES notation for 3-[(3,4-dichlorophenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]benzoic acid?
The canonical SMILES for 3-[(3,4-dichlorophenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]benzoic acid is O=C(O)c1cccc(N(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]benzoic acid?
The InChIKey is OCVFYVCXBUXDOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15Cl2N3O4/c22-16-6-5-13(9-17(16)23)12-26(15-4-1-3-14(10-15)21(29)30)19(28)11-18(27)20-24-7-2-8-25-20/h1-10H,11-12H2,(H,29,30).
What are the key properties of 3-[(3,4-dichlorophenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]benzoic acid?
3-[(3,4-dichlorophenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]benzoic acid has a molecular weight of 444.27 g/mol, XLogP of 4.29, 7 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]benzoic acid is sourced from PubChem (CID 505183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).