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

C23H20Cl2N4O4 — CID 505334

IUPAC3-[(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)c2cccc(C(=O)O)c2)n1
InChIInChI=1S/C23H20Cl2N4O4/c1-28(2)20-8-9-26-22(27-20)19(30)12-21(31)29(13-14-6-7-17(24)18(25)10-14)16-5-3-4-15(11-16)23(32)33/h3-11H,12-13H2,1-2H3,(H,32,33)
InChIKeyPDPVZTLBFRQLDS-UHFFFAOYSA-N
MW487.34 g/mol
LogP4.35
Rot. Bonds8

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

3-[(3,4-dichlorophenyl)methyl-[3-[4-(dimethylamino)pyrimidin-2-yl]-3-oxopropanoyl]amino]benzoic acid (PubChem CID 505334) has the molecular formula C23H20Cl2N4O4 and a molecular weight of 487.34 g/mol. Its IUPAC name is 3-[(3,4-dichlorophenyl)methyl-[3-[4-(dimethylamino)pyrimidin-2-yl]-3-oxopropanoyl]amino]benzoic acid.

Molecular Properties

Compound Name3-[(3,4-dichlorophenyl)methyl-[3-[4-(dimethylamino)pyrimidin-2-yl]-3-oxopropanoyl]amino]benzoic acid
PubChem CID505334
Molecular FormulaC23H20Cl2N4O4
Molecular Weight487.34 g/mol
Exact Mass486.09
IUPAC Name3-[(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)c2cccc(C(=O)O)c2)n1
InChIInChI=1S/C23H20Cl2N4O4/c1-28(2)20-8-9-26-22(27-20)19(30)12-21(31)29(13-14-6-7-17(24)18(25)10-14)16-5-3-4-15(11-16)23(32)33/h3-11H,12-13H2,1-2H3,(H,32,33)
InChIKeyPDPVZTLBFRQLDS-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

3-((6-(2,6-Dichlorophenyl)-8-methyl-7-oxo-7,8-dihydropyrido[2,3-d]pyrimidin-2-yl)amino)benzoic acid
CID 5327916
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
3-[(3,4-dichlorophenyl)methyl-[3-(4-methoxypyrimidin-2-yl)-3-oxo-propanoyl]amino]-N,N-dimethyl-benzamide
CID 505158
3-[(3-chloro-2-fluoro-phenyl)methyl-(3-oxo-3-pyrimidin-2-yl-propanoyl)amino]-N,N-dimethyl-benzamide
CID 505159
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

Frequently Asked Questions

What is the IUPAC name of 3-[(3,4-dichlorophenyl)methyl-[3-[4-(dimethylamino)pyrimidin-2-yl]-3-oxopropanoyl]amino]benzoic acid?
The IUPAC name of 3-[(3,4-dichlorophenyl)methyl-[3-[4-(dimethylamino)pyrimidin-2-yl]-3-oxopropanoyl]amino]benzoic acid (CID 505334) is 3-[(3,4-dichlorophenyl)methyl-[3-[4-(dimethylamino)pyrimidin-2-yl]-3-oxopropanoyl]amino]benzoic acid.
What is the SMILES notation for 3-[(3,4-dichlorophenyl)methyl-[3-[4-(dimethylamino)pyrimidin-2-yl]-3-oxopropanoyl]amino]benzoic acid?
The canonical SMILES for 3-[(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)c2cccc(C(=O)O)c2)n1.
What is the InChIKey of 3-[(3,4-dichlorophenyl)methyl-[3-[4-(dimethylamino)pyrimidin-2-yl]-3-oxopropanoyl]amino]benzoic acid?
The InChIKey is PDPVZTLBFRQLDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20Cl2N4O4/c1-28(2)20-8-9-26-22(27-20)19(30)12-21(31)29(13-14-6-7-17(24)18(25)10-14)16-5-3-4-15(11-16)23(32)33/h3-11H,12-13H2,1-2H3,(H,32,33).
What are the key properties of 3-[(3,4-dichlorophenyl)methyl-[3-[4-(dimethylamino)pyrimidin-2-yl]-3-oxopropanoyl]amino]benzoic acid?
3-[(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 3-[(3,4-dichlorophenyl)methyl-[3-[4-(dimethylamino)pyrimidin-2-yl]-3-oxopropanoyl]amino]benzoic acid is sourced from PubChem (CID 505334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).