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

C24H22Cl2N4O3 — CID 505167

IUPAC5-[(3,4-dichlorophenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-N,N,2-trimethylbenzamide
SMILESCc1ccc(N(Cc2ccc(Cl)c(Cl)c2)C(=O)CC(=O)c2ncccn2)cc1C(=O)N(C)C
InChIInChI=1S/C24H22Cl2N4O3/c1-15-5-7-17(12-18(15)24(33)29(2)3)30(14-16-6-8-19(25)20(26)11-16)22(32)13-21(31)23-27-9-4-10-28-23/h4-12H,13-14H2,1-3H3
InChIKeyBQXGIJINSDSPCH-UHFFFAOYSA-N
MW485.37 g/mol
LogP4.60
Rot. Bonds7

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

5-[(3,4-dichlorophenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-N,N,2-trimethylbenzamide (PubChem CID 505167) has the molecular formula C24H22Cl2N4O3 and a molecular weight of 485.37 g/mol. Its IUPAC name is 5-[(3,4-dichlorophenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-N,N,2-trimethylbenzamide.

Molecular Properties

Compound Name5-[(3,4-dichlorophenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-N,N,2-trimethylbenzamide
PubChem CID505167
Molecular FormulaC24H22Cl2N4O3
Molecular Weight485.37 g/mol
Exact Mass484.11
IUPAC Name5-[(3,4-dichlorophenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-N,N,2-trimethylbenzamide
SMILESCc1ccc(N(Cc2ccc(Cl)c(Cl)c2)C(=O)CC(=O)c2ncccn2)cc1C(=O)N(C)C
InChIInChI=1S/C24H22Cl2N4O3/c1-15-5-7-17(12-18(15)24(33)29(2)3)30(14-16-6-8-19(25)20(26)11-16)22(32)13-21(31)23-27-9-4-10-28-23/h4-12H,13-14H2,1-3H3
InChIKeyBQXGIJINSDSPCH-UHFFFAOYSA-N
XLogP4.60
TPSA83.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.37
LogP ≤ 54.60
H-Bond Donors ≤ 50
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
3-[(3-chlorophenyl)methyl-(3-oxo-3-pyrimidin-2-yl-propanoyl)amino]-N,N-dimethyl-benzamide
CID 505208
2-chloro-N,N-dimethyl-5-[2-naphthylmethyl-(3-oxo-3-pyrimidin-2-yl-propanoyl)amino]benzamide
CID 505043
N,N,2-trimethyl-5-[2-naphthylmethyl-(3-oxo-3-pyrimidin-2-yl-propanoyl)amino]benzamide
CID 505108
2-chloro-N,N-dimethyl-4-[2-naphthylmethyl-(3-oxo-3-pyrimidin-2-yl-propanoyl)amino]benzamide
CID 505109
3-[(3,4-difluorophenyl)methyl-(3-oxo-3-pyrimidin-2-yl-propanoyl)amino]-N,N-dimethyl-benzamide
CID 505157
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
3-[(2-fluorophenyl)methyl-(3-oxo-3-pyrimidin-2-yl-propanoyl)amino]-N,N-dimethyl-benzamide
CID 505161
3-[(3,4-dichlorophenyl)methyl-[3-oxo-3-(1-phenylimidazol-2-yl)propanoyl]amino]-N,N-dimethyl-benzamide
CID 505166
2-chloro-5-[(3,4-dichlorophenyl)methyl-(3-oxo-3-pyrimidin-2-yl-propanoyl)amino]-N,N-dimethyl-benzamide
CID 505170

Frequently Asked Questions

What is the IUPAC name of 5-[(3,4-dichlorophenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-N,N,2-trimethylbenzamide?
The IUPAC name of 5-[(3,4-dichlorophenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-N,N,2-trimethylbenzamide (CID 505167) is 5-[(3,4-dichlorophenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-N,N,2-trimethylbenzamide.
What is the SMILES notation for 5-[(3,4-dichlorophenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-N,N,2-trimethylbenzamide?
The canonical SMILES for 5-[(3,4-dichlorophenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-N,N,2-trimethylbenzamide is Cc1ccc(N(Cc2ccc(Cl)c(Cl)c2)C(=O)CC(=O)c2ncccn2)cc1C(=O)N(C)C.
What is the InChIKey of 5-[(3,4-dichlorophenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-N,N,2-trimethylbenzamide?
The InChIKey is BQXGIJINSDSPCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22Cl2N4O3/c1-15-5-7-17(12-18(15)24(33)29(2)3)30(14-16-6-8-19(25)20(26)11-16)22(32)13-21(31)23-27-9-4-10-28-23/h4-12H,13-14H2,1-3H3.
What are the key properties of 5-[(3,4-dichlorophenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-N,N,2-trimethylbenzamide?
5-[(3,4-dichlorophenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-N,N,2-trimethylbenzamide has a molecular weight of 485.37 g/mol, XLogP of 4.60, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,4-dichlorophenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-N,N,2-trimethylbenzamide is sourced from PubChem (CID 505167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).