N-[(3,4-dichlorophenyl)methyl]-N-(3-methylsulfonylphenyl)-3-oxo-3-pyrimidin-2-ylpropanamide

C21H17Cl2N3O4S — CID 505151

IUPACN-[(3,4-dichlorophenyl)methyl]-N-(3-methylsulfonylphenyl)-3-oxo-3-pyrimidin-2-ylpropanamide
SMILESCS(=O)(=O)c1cccc(N(Cc2ccc(Cl)c(Cl)c2)C(=O)CC(=O)c2ncccn2)c1
InChIInChI=1S/C21H17Cl2N3O4S/c1-31(29,30)16-5-2-4-15(11-16)26(13-14-6-7-17(22)18(23)10-14)20(28)12-19(27)21-24-8-3-9-25-21/h2-11H,12-13H2,1H3
InChIKeyNPHNRYPFNAGFHB-UHFFFAOYSA-N
MW478.36 g/mol
LogP3.99
Rot. Bonds7

About N-[(3,4-dichlorophenyl)methyl]-N-(3-methylsulfonylphenyl)-3-oxo-3-pyrimidin-2-ylpropanamide

N-[(3,4-dichlorophenyl)methyl]-N-(3-methylsulfonylphenyl)-3-oxo-3-pyrimidin-2-ylpropanamide (PubChem CID 505151) has the molecular formula C21H17Cl2N3O4S and a molecular weight of 478.36 g/mol. Its IUPAC name is N-[(3,4-dichlorophenyl)methyl]-N-(3-methylsulfonylphenyl)-3-oxo-3-pyrimidin-2-ylpropanamide.

Molecular Properties

Compound NameN-[(3,4-dichlorophenyl)methyl]-N-(3-methylsulfonylphenyl)-3-oxo-3-pyrimidin-2-ylpropanamide
PubChem CID505151
Molecular FormulaC21H17Cl2N3O4S
Molecular Weight478.36 g/mol
Exact Mass477.03
IUPAC NameN-[(3,4-dichlorophenyl)methyl]-N-(3-methylsulfonylphenyl)-3-oxo-3-pyrimidin-2-ylpropanamide
SMILESCS(=O)(=O)c1cccc(N(Cc2ccc(Cl)c(Cl)c2)C(=O)CC(=O)c2ncccn2)c1
InChIInChI=1S/C21H17Cl2N3O4S/c1-31(29,30)16-5-2-4-15(11-16)26(13-14-6-7-17(22)18(23)10-14)20(28)12-19(27)21-24-8-3-9-25-21/h2-11H,12-13H2,1H3
InChIKeyNPHNRYPFNAGFHB-UHFFFAOYSA-N
XLogP3.99
TPSA97.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.36
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 N-[(3,4-dichlorophenyl)methyl]-N-(3-methylsulfonylphenyl)-3-oxo-3-pyrimidin-2-ylpropanamide?
The IUPAC name of N-[(3,4-dichlorophenyl)methyl]-N-(3-methylsulfonylphenyl)-3-oxo-3-pyrimidin-2-ylpropanamide (CID 505151) is N-[(3,4-dichlorophenyl)methyl]-N-(3-methylsulfonylphenyl)-3-oxo-3-pyrimidin-2-ylpropanamide.
What is the SMILES notation for N-[(3,4-dichlorophenyl)methyl]-N-(3-methylsulfonylphenyl)-3-oxo-3-pyrimidin-2-ylpropanamide?
The canonical SMILES for N-[(3,4-dichlorophenyl)methyl]-N-(3-methylsulfonylphenyl)-3-oxo-3-pyrimidin-2-ylpropanamide is CS(=O)(=O)c1cccc(N(Cc2ccc(Cl)c(Cl)c2)C(=O)CC(=O)c2ncccn2)c1.
What is the InChIKey of N-[(3,4-dichlorophenyl)methyl]-N-(3-methylsulfonylphenyl)-3-oxo-3-pyrimidin-2-ylpropanamide?
The InChIKey is NPHNRYPFNAGFHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17Cl2N3O4S/c1-31(29,30)16-5-2-4-15(11-16)26(13-14-6-7-17(22)18(23)10-14)20(28)12-19(27)21-24-8-3-9-25-21/h2-11H,12-13H2,1H3.
What are the key properties of N-[(3,4-dichlorophenyl)methyl]-N-(3-methylsulfonylphenyl)-3-oxo-3-pyrimidin-2-ylpropanamide?
N-[(3,4-dichlorophenyl)methyl]-N-(3-methylsulfonylphenyl)-3-oxo-3-pyrimidin-2-ylpropanamide has a molecular weight of 478.36 g/mol, XLogP of 3.99, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dichlorophenyl)methyl]-N-(3-methylsulfonylphenyl)-3-oxo-3-pyrimidin-2-ylpropanamide is sourced from PubChem (CID 505151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).