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

C21H15Cl2N3O4 — CID 505270

IUPAC4-[(3,4-dichlorophenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]benzoic acid
SMILESO=C(O)c1ccc(N(Cc2ccc(Cl)c(Cl)c2)C(=O)CC(=O)c2ncccn2)cc1
InChIInChI=1S/C21H15Cl2N3O4/c22-16-7-2-13(10-17(16)23)12-26(15-5-3-14(4-6-15)21(29)30)19(28)11-18(27)20-24-8-1-9-25-20/h1-10H,11-12H2,(H,29,30)
InChIKeyHFPBHGFMDBWSRY-UHFFFAOYSA-N
MW444.27 g/mol
LogP4.29
Rot. Bonds7

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

4-[(3,4-dichlorophenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]benzoic acid (PubChem CID 505270) has the molecular formula C21H15Cl2N3O4 and a molecular weight of 444.27 g/mol. Its IUPAC name is 4-[(3,4-dichlorophenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]benzoic acid.

Molecular Properties

Compound Name4-[(3,4-dichlorophenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]benzoic acid
PubChem CID505270
Molecular FormulaC21H15Cl2N3O4
Molecular Weight444.27 g/mol
Exact Mass443.04
IUPAC Name4-[(3,4-dichlorophenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]benzoic acid
SMILESO=C(O)c1ccc(N(Cc2ccc(Cl)c(Cl)c2)C(=O)CC(=O)c2ncccn2)cc1
InChIInChI=1S/C21H15Cl2N3O4/c22-16-7-2-13(10-17(16)23)12-26(15-5-3-14(4-6-15)21(29)30)19(28)11-18(27)20-24-8-1-9-25-20/h1-10H,11-12H2,(H,29,30)
InChIKeyHFPBHGFMDBWSRY-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
2-Chloro-4-[2-naphthylmethyl-(3-oxo-3-pyrimidin-2-yl-propanoyl)amino]benzoic acid
CID 505123
5-[(3,4-dichlorophenyl)methyl-(3-oxo-3-pyrimidin-2-yl-propanoyl)amino]-N,N,2-trimethyl-benzamide
CID 505167
3-[(3,4-Dichlorophenyl)methyl-(3-oxo-3-pyrimidin-2-yl-propanoyl)amino]benzoic acid
CID 505183
5-[(3,4-Dichloro-benzyl)-(3-oxo-3-pyrimidin-2-yl-propionyl)-amino]-N,N,N',N'-tetramethyl-isophthalamide
CID 505186
3-[(3,4-Dichlorophenyl)methyl-(3-oxo-3-pyrimidin-2-yl-propanoyl)amino]benzamide
CID 505192
3-[(3,4-dichlorophenyl)methyl-[3-(5-methylpyrimidin-2-yl)-3-oxo-propanoyl]amino]-N,N-dimethyl-benzamide
CID 505195
N-(3-Acetyl-phenyl)-N-(3,4-dichloro-benzyl)-3-oxo-3-pyrimidin-2-yl-propionamide
CID 505204
3-[(3,4-Dichlorophenyl)methyl-(3-oxo-3-pyrimidin-2-yl-propanoyl)amino]-5-(trifluoromethyl)benzoic acid
CID 505227

Frequently Asked Questions

What is the IUPAC name of 4-[(3,4-dichlorophenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]benzoic acid?
The IUPAC name of 4-[(3,4-dichlorophenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]benzoic acid (CID 505270) is 4-[(3,4-dichlorophenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]benzoic acid.
What is the SMILES notation for 4-[(3,4-dichlorophenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]benzoic acid?
The canonical SMILES for 4-[(3,4-dichlorophenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]benzoic acid is O=C(O)c1ccc(N(Cc2ccc(Cl)c(Cl)c2)C(=O)CC(=O)c2ncccn2)cc1.
What is the InChIKey of 4-[(3,4-dichlorophenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]benzoic acid?
The InChIKey is HFPBHGFMDBWSRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15Cl2N3O4/c22-16-7-2-13(10-17(16)23)12-26(15-5-3-14(4-6-15)21(29)30)19(28)11-18(27)20-24-8-1-9-25-20/h1-10H,11-12H2,(H,29,30).
What are the key properties of 4-[(3,4-dichlorophenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]benzoic acid?
4-[(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 4-[(3,4-dichlorophenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]benzoic acid is sourced from PubChem (CID 505270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).