3-[(3,4-dichlorophenyl)methyl-[3-(4-ethoxypyrimidin-2-yl)-3-oxopropanoyl]amino]-N,N-dimethylbenzamide

C25H24Cl2N4O4 — CID 505255

IUPAC3-[(3,4-dichlorophenyl)methyl-[3-(4-ethoxypyrimidin-2-yl)-3-oxopropanoyl]amino]-N,N-dimethylbenzamide
SMILESCCOc1ccnc(C(=O)CC(=O)N(Cc2ccc(Cl)c(Cl)c2)c2cccc(C(=O)N(C)C)c2)n1
InChIInChI=1S/C25H24Cl2N4O4/c1-4-35-22-10-11-28-24(29-22)21(32)14-23(33)31(15-16-8-9-19(26)20(27)12-16)18-7-5-6-17(13-18)25(34)30(2)3/h5-13H,4,14-15H2,1-3H3
InChIKeyCJIQEQMLIMOFTF-UHFFFAOYSA-N
MW515.40 g/mol
LogP4.69
Rot. Bonds9

About 3-[(3,4-dichlorophenyl)methyl-[3-(4-ethoxypyrimidin-2-yl)-3-oxopropanoyl]amino]-N,N-dimethylbenzamide

3-[(3,4-dichlorophenyl)methyl-[3-(4-ethoxypyrimidin-2-yl)-3-oxopropanoyl]amino]-N,N-dimethylbenzamide (PubChem CID 505255) has the molecular formula C25H24Cl2N4O4 and a molecular weight of 515.40 g/mol. Its IUPAC name is 3-[(3,4-dichlorophenyl)methyl-[3-(4-ethoxypyrimidin-2-yl)-3-oxopropanoyl]amino]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name3-[(3,4-dichlorophenyl)methyl-[3-(4-ethoxypyrimidin-2-yl)-3-oxopropanoyl]amino]-N,N-dimethylbenzamide
PubChem CID505255
Molecular FormulaC25H24Cl2N4O4
Molecular Weight515.40 g/mol
Exact Mass514.12
IUPAC Name3-[(3,4-dichlorophenyl)methyl-[3-(4-ethoxypyrimidin-2-yl)-3-oxopropanoyl]amino]-N,N-dimethylbenzamide
SMILESCCOc1ccnc(C(=O)CC(=O)N(Cc2ccc(Cl)c(Cl)c2)c2cccc(C(=O)N(C)C)c2)n1
InChIInChI=1S/C25H24Cl2N4O4/c1-4-35-22-10-11-28-24(29-22)21(32)14-23(33)31(15-16-8-9-19(26)20(27)12-16)18-7-5-6-17(13-18)25(34)30(2)3/h5-13H,4,14-15H2,1-3H3
InChIKeyCJIQEQMLIMOFTF-UHFFFAOYSA-N
XLogP4.69
TPSA92.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.40
LogP ≤ 54.69
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
3-[(3,4-dichlorophenyl)methyl-[3-(4-methoxypyrimidin-2-yl)-3-oxo-propanoyl]amino]-N,N-dimethyl-benzamide
CID 505158
5-[(3,4-dichlorophenyl)methyl-(3-oxo-3-pyrimidin-2-yl-propanoyl)amino]-N,N,2-trimethyl-benzamide
CID 505167

Frequently Asked Questions

What is the IUPAC name of 3-[(3,4-dichlorophenyl)methyl-[3-(4-ethoxypyrimidin-2-yl)-3-oxopropanoyl]amino]-N,N-dimethylbenzamide?
The IUPAC name of 3-[(3,4-dichlorophenyl)methyl-[3-(4-ethoxypyrimidin-2-yl)-3-oxopropanoyl]amino]-N,N-dimethylbenzamide (CID 505255) is 3-[(3,4-dichlorophenyl)methyl-[3-(4-ethoxypyrimidin-2-yl)-3-oxopropanoyl]amino]-N,N-dimethylbenzamide.
What is the SMILES notation for 3-[(3,4-dichlorophenyl)methyl-[3-(4-ethoxypyrimidin-2-yl)-3-oxopropanoyl]amino]-N,N-dimethylbenzamide?
The canonical SMILES for 3-[(3,4-dichlorophenyl)methyl-[3-(4-ethoxypyrimidin-2-yl)-3-oxopropanoyl]amino]-N,N-dimethylbenzamide is CCOc1ccnc(C(=O)CC(=O)N(Cc2ccc(Cl)c(Cl)c2)c2cccc(C(=O)N(C)C)c2)n1.
What is the InChIKey of 3-[(3,4-dichlorophenyl)methyl-[3-(4-ethoxypyrimidin-2-yl)-3-oxopropanoyl]amino]-N,N-dimethylbenzamide?
The InChIKey is CJIQEQMLIMOFTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24Cl2N4O4/c1-4-35-22-10-11-28-24(29-22)21(32)14-23(33)31(15-16-8-9-19(26)20(27)12-16)18-7-5-6-17(13-18)25(34)30(2)3/h5-13H,4,14-15H2,1-3H3.
What are the key properties of 3-[(3,4-dichlorophenyl)methyl-[3-(4-ethoxypyrimidin-2-yl)-3-oxopropanoyl]amino]-N,N-dimethylbenzamide?
3-[(3,4-dichlorophenyl)methyl-[3-(4-ethoxypyrimidin-2-yl)-3-oxopropanoyl]amino]-N,N-dimethylbenzamide has a molecular weight of 515.40 g/mol, XLogP of 4.69, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,4-dichlorophenyl)methyl-[3-(4-ethoxypyrimidin-2-yl)-3-oxopropanoyl]amino]-N,N-dimethylbenzamide is sourced from PubChem (CID 505255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).