4-[(3,4-dichlorophenyl)methyl-[3-[4-(dimethylamino)pyrimidin-2-yl]-3-oxopropanoyl]amino]benzoic acid

C23H20Cl2N4O4 — CID 505346

IUPAC4-[(3,4-dichlorophenyl)methyl-[3-[4-(dimethylamino)pyrimidin-2-yl]-3-oxopropanoyl]amino]benzoic acid
SMILESCN(C)c1ccnc(C(=O)CC(=O)N(Cc2ccc(Cl)c(Cl)c2)c2ccc(C(=O)O)cc2)n1
InChIInChI=1S/C23H20Cl2N4O4/c1-28(2)20-9-10-26-22(27-20)19(30)12-21(31)29(13-14-3-8-17(24)18(25)11-14)16-6-4-15(5-7-16)23(32)33/h3-11H,12-13H2,1-2H3,(H,32,33)
InChIKeyUMXVLCQMMRIGSA-UHFFFAOYSA-N
MW487.34 g/mol
LogP4.35
Rot. Bonds8

About 4-[(3,4-dichlorophenyl)methyl-[3-[4-(dimethylamino)pyrimidin-2-yl]-3-oxopropanoyl]amino]benzoic acid

4-[(3,4-dichlorophenyl)methyl-[3-[4-(dimethylamino)pyrimidin-2-yl]-3-oxopropanoyl]amino]benzoic acid (PubChem CID 505346) has the molecular formula C23H20Cl2N4O4 and a molecular weight of 487.34 g/mol. Its IUPAC name is 4-[(3,4-dichlorophenyl)methyl-[3-[4-(dimethylamino)pyrimidin-2-yl]-3-oxopropanoyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[(3,4-dichlorophenyl)methyl-[3-[4-(dimethylamino)pyrimidin-2-yl]-3-oxopropanoyl]amino]benzoic acid
PubChem CID505346
Molecular FormulaC23H20Cl2N4O4
Molecular Weight487.34 g/mol
Exact Mass486.09
IUPAC Name4-[(3,4-dichlorophenyl)methyl-[3-[4-(dimethylamino)pyrimidin-2-yl]-3-oxopropanoyl]amino]benzoic acid
SMILESCN(C)c1ccnc(C(=O)CC(=O)N(Cc2ccc(Cl)c(Cl)c2)c2ccc(C(=O)O)cc2)n1
InChIInChI=1S/C23H20Cl2N4O4/c1-28(2)20-9-10-26-22(27-20)19(30)12-21(31)29(13-14-3-8-17(24)18(25)11-14)16-6-4-15(5-7-16)23(32)33/h3-11H,12-13H2,1-2H3,(H,32,33)
InChIKeyUMXVLCQMMRIGSA-UHFFFAOYSA-N
XLogP4.35
TPSA103.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.34
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-((4-((2-Chlorophenyl)(methyl)amino)pyrimidin-2-yl)amino)benzoic acid
CID 70702145
Bisanilinopyrimidine, 6s
CID 70702146
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-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]benzoic acid
CID 505183
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

Frequently Asked Questions

What is the IUPAC name of 4-[(3,4-dichlorophenyl)methyl-[3-[4-(dimethylamino)pyrimidin-2-yl]-3-oxopropanoyl]amino]benzoic acid?
The IUPAC name of 4-[(3,4-dichlorophenyl)methyl-[3-[4-(dimethylamino)pyrimidin-2-yl]-3-oxopropanoyl]amino]benzoic acid (CID 505346) is 4-[(3,4-dichlorophenyl)methyl-[3-[4-(dimethylamino)pyrimidin-2-yl]-3-oxopropanoyl]amino]benzoic acid.
What is the SMILES notation for 4-[(3,4-dichlorophenyl)methyl-[3-[4-(dimethylamino)pyrimidin-2-yl]-3-oxopropanoyl]amino]benzoic acid?
The canonical SMILES for 4-[(3,4-dichlorophenyl)methyl-[3-[4-(dimethylamino)pyrimidin-2-yl]-3-oxopropanoyl]amino]benzoic acid is CN(C)c1ccnc(C(=O)CC(=O)N(Cc2ccc(Cl)c(Cl)c2)c2ccc(C(=O)O)cc2)n1.
What is the InChIKey of 4-[(3,4-dichlorophenyl)methyl-[3-[4-(dimethylamino)pyrimidin-2-yl]-3-oxopropanoyl]amino]benzoic acid?
The InChIKey is UMXVLCQMMRIGSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20Cl2N4O4/c1-28(2)20-9-10-26-22(27-20)19(30)12-21(31)29(13-14-3-8-17(24)18(25)11-14)16-6-4-15(5-7-16)23(32)33/h3-11H,12-13H2,1-2H3,(H,32,33).
What are the key properties of 4-[(3,4-dichlorophenyl)methyl-[3-[4-(dimethylamino)pyrimidin-2-yl]-3-oxopropanoyl]amino]benzoic acid?
4-[(3,4-dichlorophenyl)methyl-[3-[4-(dimethylamino)pyrimidin-2-yl]-3-oxopropanoyl]amino]benzoic acid has a molecular weight of 487.34 g/mol, XLogP of 4.35, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,4-dichlorophenyl)methyl-[3-[4-(dimethylamino)pyrimidin-2-yl]-3-oxopropanoyl]amino]benzoic acid is sourced from PubChem (CID 505346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).