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

C26H19Cl2N5O5S — CID 505147

IUPACN-[(3,4-dichlorophenyl)methyl]-3-oxo-N-[3-(2-oxo-2-pyrimidin-2-ylethyl)sulfonylphenyl]-3-pyrimidin-2-ylpropanamide
SMILESO=C(CC(=O)N(Cc1ccc(Cl)c(Cl)c1)c1cccc(S(=O)(=O)CC(=O)c2ncccn2)c1)c1ncccn1
InChIInChI=1S/C26H19Cl2N5O5S/c27-20-7-6-17(12-21(20)28)15-33(24(36)14-22(34)25-29-8-2-9-30-25)18-4-1-5-19(13-18)39(37,38)16-23(35)26-31-10-3-11-32-26/h1-13H,14-16H2
InChIKeyKXRSAFWKEDZKID-UHFFFAOYSA-N
MW584.44 g/mol
LogP4.04
Rot. Bonds10

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

N-[(3,4-dichlorophenyl)methyl]-3-oxo-N-[3-(2-oxo-2-pyrimidin-2-ylethyl)sulfonylphenyl]-3-pyrimidin-2-ylpropanamide (PubChem CID 505147) has the molecular formula C26H19Cl2N5O5S and a molecular weight of 584.44 g/mol. Its IUPAC name is N-[(3,4-dichlorophenyl)methyl]-3-oxo-N-[3-(2-oxo-2-pyrimidin-2-ylethyl)sulfonylphenyl]-3-pyrimidin-2-ylpropanamide.

Molecular Properties

Compound NameN-[(3,4-dichlorophenyl)methyl]-3-oxo-N-[3-(2-oxo-2-pyrimidin-2-ylethyl)sulfonylphenyl]-3-pyrimidin-2-ylpropanamide
PubChem CID505147
Molecular FormulaC26H19Cl2N5O5S
Molecular Weight584.44 g/mol
Exact Mass583.05
IUPAC NameN-[(3,4-dichlorophenyl)methyl]-3-oxo-N-[3-(2-oxo-2-pyrimidin-2-ylethyl)sulfonylphenyl]-3-pyrimidin-2-ylpropanamide
SMILESO=C(CC(=O)N(Cc1ccc(Cl)c(Cl)c1)c1cccc(S(=O)(=O)CC(=O)c2ncccn2)c1)c1ncccn1
InChIInChI=1S/C26H19Cl2N5O5S/c27-20-7-6-17(12-21(20)28)15-33(24(36)14-22(34)25-29-8-2-9-30-25)18-4-1-5-19(13-18)39(37,38)16-23(35)26-31-10-3-11-32-26/h1-13H,14-16H2
InChIKeyKXRSAFWKEDZKID-UHFFFAOYSA-N
XLogP4.04
TPSA140.15 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.44
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N-(3,4-Dichloro-benzyl)-N-(3-dimethylsulfamoyl-phenyl)-3-oxo-3-pyrimidin-2-yl-propionamide
CID 505067
N-(2,4-Dichloro-benzyl)-N-(3-dimethylsulfamoyl-phenyl)-3-oxo-3-pyrimidin-2-yl-propionamide
CID 505128
N-(3,5-Dichloro-benzyl)-N-(3-dimethylsulfamoyl-phenyl)-3-oxo-3-pyrimidin-2-yl-propionamide
CID 505129
N-(3-Chloro-benzyl)-N-(3-dimethylsulfamoyl-phenyl)-3-oxo-3-pyrimidin-2-yl-propionamide
CID 505133
N-(4-Chloro-benzyl)-N-(3-dimethylsulfamoyl-phenyl)-3-oxo-3-pyrimidin-2-yl-propionamide
CID 505134
N-(3,4-Dichloro-benzyl)-N-(3-ethanesulfonyl-phenyl)-3-oxo-3-pyrimidin-2-yl-propionamide
CID 505138
N-[(3,4-dichlorophenyl)methyl]-N-[3-(1-methyl-2-oxo-2-pyrimidin-2-yl-ethyl)sulfonylphenyl]-3-oxo-3-pyrimidin-2-yl-propanamide
CID 505139
N-[(3,4-dichlorophenyl)methyl]-3-oxo-3-pyrimidin-2-yl-N-[3-(trifluoromethylsulfonyl)phenyl]propanamide
CID 505143
N-[(3,4-dichlorophenyl)methyl]-N-(3-isopropylsulfonylphenyl)-3-oxo-3-pyrimidin-2-yl-propanamide
CID 505146
N-[(3,4-dichlorophenyl)methyl]-3-oxo-3-pyrimidin-2-yl-N-[4-(trifluoromethylsulfonyl)phenyl]propanamide
CID 505148
N-[(3,4-dichlorophenyl)methyl]-N-(3-isopropylsulfonylphenyl)-3-(4-methoxypyrimidin-2-yl)-3-oxo-propanamide
CID 505150
N-[(3,4-dichlorophenyl)methyl]-N-(3-methylsulfonylphenyl)-3-oxo-3-pyrimidin-2-yl-propanamide
CID 505151

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dichlorophenyl)methyl]-3-oxo-N-[3-(2-oxo-2-pyrimidin-2-ylethyl)sulfonylphenyl]-3-pyrimidin-2-ylpropanamide?
The IUPAC name of N-[(3,4-dichlorophenyl)methyl]-3-oxo-N-[3-(2-oxo-2-pyrimidin-2-ylethyl)sulfonylphenyl]-3-pyrimidin-2-ylpropanamide (CID 505147) is N-[(3,4-dichlorophenyl)methyl]-3-oxo-N-[3-(2-oxo-2-pyrimidin-2-ylethyl)sulfonylphenyl]-3-pyrimidin-2-ylpropanamide.
What is the SMILES notation for N-[(3,4-dichlorophenyl)methyl]-3-oxo-N-[3-(2-oxo-2-pyrimidin-2-ylethyl)sulfonylphenyl]-3-pyrimidin-2-ylpropanamide?
The canonical SMILES for N-[(3,4-dichlorophenyl)methyl]-3-oxo-N-[3-(2-oxo-2-pyrimidin-2-ylethyl)sulfonylphenyl]-3-pyrimidin-2-ylpropanamide is O=C(CC(=O)N(Cc1ccc(Cl)c(Cl)c1)c1cccc(S(=O)(=O)CC(=O)c2ncccn2)c1)c1ncccn1.
What is the InChIKey of N-[(3,4-dichlorophenyl)methyl]-3-oxo-N-[3-(2-oxo-2-pyrimidin-2-ylethyl)sulfonylphenyl]-3-pyrimidin-2-ylpropanamide?
The InChIKey is KXRSAFWKEDZKID-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19Cl2N5O5S/c27-20-7-6-17(12-21(20)28)15-33(24(36)14-22(34)25-29-8-2-9-30-25)18-4-1-5-19(13-18)39(37,38)16-23(35)26-31-10-3-11-32-26/h1-13H,14-16H2.
What are the key properties of N-[(3,4-dichlorophenyl)methyl]-3-oxo-N-[3-(2-oxo-2-pyrimidin-2-ylethyl)sulfonylphenyl]-3-pyrimidin-2-ylpropanamide?
N-[(3,4-dichlorophenyl)methyl]-3-oxo-N-[3-(2-oxo-2-pyrimidin-2-ylethyl)sulfonylphenyl]-3-pyrimidin-2-ylpropanamide has a molecular weight of 584.44 g/mol, XLogP of 4.04, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dichlorophenyl)methyl]-3-oxo-N-[3-(2-oxo-2-pyrimidin-2-ylethyl)sulfonylphenyl]-3-pyrimidin-2-ylpropanamide is sourced from PubChem (CID 505147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).