3-[(3,4-dichlorophenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-5-hydroxy-N,N-dimethylbenzamide

C23H20Cl2N4O4 — CID 505252

IUPAC3-[(3,4-dichlorophenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-5-hydroxy-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1cc(O)cc(N(Cc2ccc(Cl)c(Cl)c2)C(=O)CC(=O)c2ncccn2)c1
InChIInChI=1S/C23H20Cl2N4O4/c1-28(2)23(33)15-9-16(11-17(30)10-15)29(13-14-4-5-18(24)19(25)8-14)21(32)12-20(31)22-26-6-3-7-27-22/h3-11,30H,12-13H2,1-2H3
InChIKeyYUPDKBJDPJXOJH-UHFFFAOYSA-N
MW487.34 g/mol
LogP4.00
Rot. Bonds7

About 3-[(3,4-dichlorophenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-5-hydroxy-N,N-dimethylbenzamide

3-[(3,4-dichlorophenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-5-hydroxy-N,N-dimethylbenzamide (PubChem CID 505252) has the molecular formula C23H20Cl2N4O4 and a molecular weight of 487.34 g/mol. Its IUPAC name is 3-[(3,4-dichlorophenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-5-hydroxy-N,N-dimethylbenzamide.

Molecular Properties

Compound Name3-[(3,4-dichlorophenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-5-hydroxy-N,N-dimethylbenzamide
PubChem CID505252
Molecular FormulaC23H20Cl2N4O4
Molecular Weight487.34 g/mol
Exact Mass486.09
IUPAC Name3-[(3,4-dichlorophenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-5-hydroxy-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1cc(O)cc(N(Cc2ccc(Cl)c(Cl)c2)C(=O)CC(=O)c2ncccn2)c1
InChIInChI=1S/C23H20Cl2N4O4/c1-28(2)23(33)15-9-16(11-17(30)10-15)29(13-14-4-5-18(24)19(25)8-14)21(32)12-20(31)22-26-6-3-7-27-22/h3-11,30H,12-13H2,1-2H3
InChIKeyYUPDKBJDPJXOJH-UHFFFAOYSA-N
XLogP4.00
TPSA103.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.34
LogP ≤ 54.00
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-[(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-[(3,4-dichlorophenyl)methyl-[3-(4-methoxypyrimidin-2-yl)-3-oxo-propanoyl]amino]-N,N-dimethyl-benzamide
CID 505158
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-[(3,5-Dichloro-4-hydroxy-benzyl)-(3-oxo-3-pyrimidin-2-yl-propionyl)-amino]-N,N-dimethyl-benzamide
CID 505193
3-[(3,4-Dichlorophenyl)methyl-(3-oxo-3-pyrimidin-2-yl-propanoyl)amino]-5-(trifluoromethyl)benzoic acid
CID 505227
4-[(3,4-Dichlorophenyl)methyl-(3-oxo-3-pyrimidin-2-yl-propanoyl)amino]benzoic acid
CID 505270
4-[(3,4-Dichlorophenyl)methyl-(3-oxo-3-pyrimidin-2-yl-propanoyl)amino]-2-methoxy-benzoic acid
CID 505291
N-(3-Chloro-4-hydroxy-phenyl)-N-(3,4-dichloro-benzyl)-3-oxo-3-pyrimidin-2-yl-propionamide
CID 505293
N-[(3,4-dichlorophenyl)methyl]-N-[3-methoxy-4-(pyrrolidine-1-carbonyl)phenyl]-3-oxo-3-pyrimidin-2-yl-propanamide
CID 505294
4-[(3,4-dichlorophenyl)methyl-(3-oxo-3-pyrimidin-2-yl-propanoyl)amino]-2-methoxy-N,N-dimethyl-benzamide
CID 505295

Frequently Asked Questions

What is the IUPAC name of 3-[(3,4-dichlorophenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-5-hydroxy-N,N-dimethylbenzamide?
The IUPAC name of 3-[(3,4-dichlorophenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-5-hydroxy-N,N-dimethylbenzamide (CID 505252) is 3-[(3,4-dichlorophenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-5-hydroxy-N,N-dimethylbenzamide.
What is the SMILES notation for 3-[(3,4-dichlorophenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-5-hydroxy-N,N-dimethylbenzamide?
The canonical SMILES for 3-[(3,4-dichlorophenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-5-hydroxy-N,N-dimethylbenzamide is CN(C)C(=O)c1cc(O)cc(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]-5-hydroxy-N,N-dimethylbenzamide?
The InChIKey is YUPDKBJDPJXOJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20Cl2N4O4/c1-28(2)23(33)15-9-16(11-17(30)10-15)29(13-14-4-5-18(24)19(25)8-14)21(32)12-20(31)22-26-6-3-7-27-22/h3-11,30H,12-13H2,1-2H3.
What are the key properties of 3-[(3,4-dichlorophenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-5-hydroxy-N,N-dimethylbenzamide?
3-[(3,4-dichlorophenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-5-hydroxy-N,N-dimethylbenzamide has a molecular weight of 487.34 g/mol, XLogP of 4.00, 7 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-oxo-3-pyrimidin-2-ylpropanoyl)amino]-5-hydroxy-N,N-dimethylbenzamide is sourced from PubChem (CID 505252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).