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

C21H17Cl2N3O2S — CID 505282

IUPACN-[(3,4-dichlorophenyl)methyl]-N-(3-methylsulfanylphenyl)-3-oxo-3-pyrimidin-2-ylpropanamide
SMILESCSc1cccc(N(Cc2ccc(Cl)c(Cl)c2)C(=O)CC(=O)c2ncccn2)c1
InChIInChI=1S/C21H17Cl2N3O2S/c1-29-16-5-2-4-15(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
InChIKeyOLSSQMPPASBBSI-UHFFFAOYSA-N
MW446.36 g/mol
LogP5.31
Rot. Bonds7

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

N-[(3,4-dichlorophenyl)methyl]-N-(3-methylsulfanylphenyl)-3-oxo-3-pyrimidin-2-ylpropanamide (PubChem CID 505282) has the molecular formula C21H17Cl2N3O2S and a molecular weight of 446.36 g/mol. Its IUPAC name is N-[(3,4-dichlorophenyl)methyl]-N-(3-methylsulfanylphenyl)-3-oxo-3-pyrimidin-2-ylpropanamide.

Molecular Properties

Compound NameN-[(3,4-dichlorophenyl)methyl]-N-(3-methylsulfanylphenyl)-3-oxo-3-pyrimidin-2-ylpropanamide
PubChem CID505282
Molecular FormulaC21H17Cl2N3O2S
Molecular Weight446.36 g/mol
Exact Mass445.04
IUPAC NameN-[(3,4-dichlorophenyl)methyl]-N-(3-methylsulfanylphenyl)-3-oxo-3-pyrimidin-2-ylpropanamide
SMILESCSc1cccc(N(Cc2ccc(Cl)c(Cl)c2)C(=O)CC(=O)c2ncccn2)c1
InChIInChI=1S/C21H17Cl2N3O2S/c1-29-16-5-2-4-15(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
InChIKeyOLSSQMPPASBBSI-UHFFFAOYSA-N
XLogP5.31
TPSA63.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.36
LogP ≤ 55.31
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
N-(3,4-Dichloro-benzyl)-3-oxo-N-[3-(2-oxo-2-pyrimidin-2-yl-ethanesulfonyl)-phenyl]-3-pyrimidin-2-yl-propionamide
CID 505147
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

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dichlorophenyl)methyl]-N-(3-methylsulfanylphenyl)-3-oxo-3-pyrimidin-2-ylpropanamide?
The IUPAC name of N-[(3,4-dichlorophenyl)methyl]-N-(3-methylsulfanylphenyl)-3-oxo-3-pyrimidin-2-ylpropanamide (CID 505282) is N-[(3,4-dichlorophenyl)methyl]-N-(3-methylsulfanylphenyl)-3-oxo-3-pyrimidin-2-ylpropanamide.
What is the SMILES notation for N-[(3,4-dichlorophenyl)methyl]-N-(3-methylsulfanylphenyl)-3-oxo-3-pyrimidin-2-ylpropanamide?
The canonical SMILES for N-[(3,4-dichlorophenyl)methyl]-N-(3-methylsulfanylphenyl)-3-oxo-3-pyrimidin-2-ylpropanamide is CSc1cccc(N(Cc2ccc(Cl)c(Cl)c2)C(=O)CC(=O)c2ncccn2)c1.
What is the InChIKey of N-[(3,4-dichlorophenyl)methyl]-N-(3-methylsulfanylphenyl)-3-oxo-3-pyrimidin-2-ylpropanamide?
The InChIKey is OLSSQMPPASBBSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17Cl2N3O2S/c1-29-16-5-2-4-15(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-methylsulfanylphenyl)-3-oxo-3-pyrimidin-2-ylpropanamide?
N-[(3,4-dichlorophenyl)methyl]-N-(3-methylsulfanylphenyl)-3-oxo-3-pyrimidin-2-ylpropanamide has a molecular weight of 446.36 g/mol, XLogP of 5.31, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dichlorophenyl)methyl]-N-(3-methylsulfanylphenyl)-3-oxo-3-pyrimidin-2-ylpropanamide is sourced from PubChem (CID 505282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).