N-(3-acetylphenyl)-N-[(3,4-dichlorophenyl)methyl]-3-(4-methoxypyrimidin-2-yl)-3-oxopropanamide

C23H19Cl2N3O4 — CID 505241

IUPACN-(3-acetylphenyl)-N-[(3,4-dichlorophenyl)methyl]-3-(4-methoxypyrimidin-2-yl)-3-oxopropanamide
SMILESCOc1ccnc(C(=O)CC(=O)N(Cc2ccc(Cl)c(Cl)c2)c2cccc(C(C)=O)c2)n1
InChIInChI=1S/C23H19Cl2N3O4/c1-14(29)16-4-3-5-17(11-16)28(13-15-6-7-18(24)19(25)10-15)22(31)12-20(30)23-26-9-8-21(27-23)32-2/h3-11H,12-13H2,1-2H3
InChIKeyNYPRPHRFLORRNX-UHFFFAOYSA-N
MW472.33 g/mol
LogP4.80
Rot. Bonds8

About N-(3-acetylphenyl)-N-[(3,4-dichlorophenyl)methyl]-3-(4-methoxypyrimidin-2-yl)-3-oxopropanamide

N-(3-acetylphenyl)-N-[(3,4-dichlorophenyl)methyl]-3-(4-methoxypyrimidin-2-yl)-3-oxopropanamide (PubChem CID 505241) has the molecular formula C23H19Cl2N3O4 and a molecular weight of 472.33 g/mol. Its IUPAC name is N-(3-acetylphenyl)-N-[(3,4-dichlorophenyl)methyl]-3-(4-methoxypyrimidin-2-yl)-3-oxopropanamide.

Molecular Properties

Compound NameN-(3-acetylphenyl)-N-[(3,4-dichlorophenyl)methyl]-3-(4-methoxypyrimidin-2-yl)-3-oxopropanamide
PubChem CID505241
Molecular FormulaC23H19Cl2N3O4
Molecular Weight472.33 g/mol
Exact Mass471.08
IUPAC NameN-(3-acetylphenyl)-N-[(3,4-dichlorophenyl)methyl]-3-(4-methoxypyrimidin-2-yl)-3-oxopropanamide
SMILESCOc1ccnc(C(=O)CC(=O)N(Cc2ccc(Cl)c(Cl)c2)c2cccc(C(C)=O)c2)n1
InChIInChI=1S/C23H19Cl2N3O4/c1-14(29)16-4-3-5-17(11-16)28(13-15-6-7-18(24)19(25)10-15)22(31)12-20(30)23-26-9-8-21(27-23)32-2/h3-11H,12-13H2,1-2H3
InChIKeyNYPRPHRFLORRNX-UHFFFAOYSA-N
XLogP4.80
TPSA89.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.33
LogP ≤ 54.80
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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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
4-[(3,4-Dichlorophenyl)methyl-[3-(4-methoxypyrimidin-2-yl)-3-oxo-propanoyl]amino]benzoic acid
CID 504981
N-[(3,4-dichlorophenyl)methyl]-3-(4-methoxypyrimidin-2-yl)-N-[4-(morpholine-4-carbonyl)phenyl]-3-oxo-propanamide
CID 504982
2-Chloro-4-[(3,4-dichlorophenyl)methyl-[3-(4-methoxypyrimidin-2-yl)-3-oxo-propanoyl]amino]benzoic acid
CID 504983
2-Chloro-4-[(3,4-dichlorophenyl)methyl-[3-(4-methoxypyrimidin-2-yl)-3-oxo-propanoyl]amino]benzamide
CID 504984
3-[(3-chlorophenyl)methyl-(3-oxo-3-pyrimidin-2-yl-propanoyl)amino]-N,N-dimethyl-benzamide
CID 505208
3-[(3-chloro-4-methoxy-phenyl)methyl-[3-(4-methoxypyrimidin-2-yl)-3-oxo-propanoyl]amino]-N,N-dimethyl-benzamide
CID 505209
3-[(4-amino-3,5-dichloro-phenyl)methyl-[3-(4-methoxypyrimidin-2-yl)-3-oxo-propanoyl]amino]-N,N-dimethyl-benzamide
CID 505221
5-{(3-Chloro-benzyl)-[3-(4-methoxy-pyrimidin-2-yl)-3-oxo-propionyl]-amino}-N,N-dimethyl-isophthalamide
CID 505223
N-[(3,4-dichlorophenyl)methyl]-N-(3-isopropylsulfonylphenyl)-3-(4-methoxypyrimidin-2-yl)-3-oxo-propanamide
CID 505150
3-[(3,4-dichlorophenyl)methyl-[3-(4-methoxypyrimidin-2-yl)-3-oxo-propanoyl]amino]-N,N-dimethyl-benzamide
CID 505158

Frequently Asked Questions

What is the IUPAC name of N-(3-acetylphenyl)-N-[(3,4-dichlorophenyl)methyl]-3-(4-methoxypyrimidin-2-yl)-3-oxopropanamide?
The IUPAC name of N-(3-acetylphenyl)-N-[(3,4-dichlorophenyl)methyl]-3-(4-methoxypyrimidin-2-yl)-3-oxopropanamide (CID 505241) is N-(3-acetylphenyl)-N-[(3,4-dichlorophenyl)methyl]-3-(4-methoxypyrimidin-2-yl)-3-oxopropanamide.
What is the SMILES notation for N-(3-acetylphenyl)-N-[(3,4-dichlorophenyl)methyl]-3-(4-methoxypyrimidin-2-yl)-3-oxopropanamide?
The canonical SMILES for N-(3-acetylphenyl)-N-[(3,4-dichlorophenyl)methyl]-3-(4-methoxypyrimidin-2-yl)-3-oxopropanamide is COc1ccnc(C(=O)CC(=O)N(Cc2ccc(Cl)c(Cl)c2)c2cccc(C(C)=O)c2)n1.
What is the InChIKey of N-(3-acetylphenyl)-N-[(3,4-dichlorophenyl)methyl]-3-(4-methoxypyrimidin-2-yl)-3-oxopropanamide?
The InChIKey is NYPRPHRFLORRNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19Cl2N3O4/c1-14(29)16-4-3-5-17(11-16)28(13-15-6-7-18(24)19(25)10-15)22(31)12-20(30)23-26-9-8-21(27-23)32-2/h3-11H,12-13H2,1-2H3.
What are the key properties of N-(3-acetylphenyl)-N-[(3,4-dichlorophenyl)methyl]-3-(4-methoxypyrimidin-2-yl)-3-oxopropanamide?
N-(3-acetylphenyl)-N-[(3,4-dichlorophenyl)methyl]-3-(4-methoxypyrimidin-2-yl)-3-oxopropanamide has a molecular weight of 472.33 g/mol, XLogP of 4.80, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-acetylphenyl)-N-[(3,4-dichlorophenyl)methyl]-3-(4-methoxypyrimidin-2-yl)-3-oxopropanamide is sourced from PubChem (CID 505241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).