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

C22H18Cl2N4O3 — CID 505184

IUPAC3-[(3,4-dichlorophenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-N-methylbenzamide
SMILESCNC(=O)c1cccc(N(Cc2ccc(Cl)c(Cl)c2)C(=O)CC(=O)c2ncccn2)c1
InChIInChI=1S/C22H18Cl2N4O3/c1-25-22(31)15-4-2-5-16(11-15)28(13-14-6-7-17(23)18(24)10-14)20(30)12-19(29)21-26-8-3-9-27-21/h2-11H,12-13H2,1H3,(H,25,31)
InChIKeyLYXACHNOQMKEIZ-UHFFFAOYSA-N
MW457.32 g/mol
LogP3.95
Rot. Bonds7

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

3-[(3,4-dichlorophenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-N-methylbenzamide (PubChem CID 505184) has the molecular formula C22H18Cl2N4O3 and a molecular weight of 457.32 g/mol. Its IUPAC name is 3-[(3,4-dichlorophenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-N-methylbenzamide.

Molecular Properties

Compound Name3-[(3,4-dichlorophenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-N-methylbenzamide
PubChem CID505184
Molecular FormulaC22H18Cl2N4O3
Molecular Weight457.32 g/mol
Exact Mass456.08
IUPAC Name3-[(3,4-dichlorophenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-N-methylbenzamide
SMILESCNC(=O)c1cccc(N(Cc2ccc(Cl)c(Cl)c2)C(=O)CC(=O)c2ncccn2)c1
InChIInChI=1S/C22H18Cl2N4O3/c1-25-22(31)15-4-2-5-16(11-15)28(13-14-6-7-17(23)18(24)10-14)20(30)12-19(29)21-26-8-3-9-27-21/h2-11H,12-13H2,1H3,(H,25,31)
InChIKeyLYXACHNOQMKEIZ-UHFFFAOYSA-N
XLogP3.95
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.32
LogP ≤ 53.95
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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Frequently Asked Questions

What is the IUPAC name of 3-[(3,4-dichlorophenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-N-methylbenzamide?
The IUPAC name of 3-[(3,4-dichlorophenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-N-methylbenzamide (CID 505184) is 3-[(3,4-dichlorophenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-N-methylbenzamide.
What is the SMILES notation for 3-[(3,4-dichlorophenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-N-methylbenzamide?
The canonical SMILES for 3-[(3,4-dichlorophenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-N-methylbenzamide is CNC(=O)c1cccc(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]-N-methylbenzamide?
The InChIKey is LYXACHNOQMKEIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18Cl2N4O3/c1-25-22(31)15-4-2-5-16(11-15)28(13-14-6-7-17(23)18(24)10-14)20(30)12-19(29)21-26-8-3-9-27-21/h2-11H,12-13H2,1H3,(H,25,31).
What are the key properties of 3-[(3,4-dichlorophenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-N-methylbenzamide?
3-[(3,4-dichlorophenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-N-methylbenzamide has a molecular weight of 457.32 g/mol, XLogP of 3.95, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,4-dichlorophenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-N-methylbenzamide is sourced from PubChem (CID 505184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).