4-[(3,4-dichlorophenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-2-methoxy-N,N-dimethylbenzamide

C24H22Cl2N4O4 — CID 505295

IUPAC4-[(3,4-dichlorophenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-2-methoxy-N,N-dimethylbenzamide
SMILESCOc1cc(N(Cc2ccc(Cl)c(Cl)c2)C(=O)CC(=O)c2ncccn2)ccc1C(=O)N(C)C
InChIInChI=1S/C24H22Cl2N4O4/c1-29(2)24(33)17-7-6-16(12-21(17)34-3)30(14-15-5-8-18(25)19(26)11-15)22(32)13-20(31)23-27-9-4-10-28-23/h4-12H,13-14H2,1-3H3
InChIKeyFJURJGCCIYNSFY-UHFFFAOYSA-N
MW501.37 g/mol
LogP4.30
Rot. Bonds8

About 4-[(3,4-dichlorophenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-2-methoxy-N,N-dimethylbenzamide

4-[(3,4-dichlorophenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-2-methoxy-N,N-dimethylbenzamide (PubChem CID 505295) has the molecular formula C24H22Cl2N4O4 and a molecular weight of 501.37 g/mol. Its IUPAC name is 4-[(3,4-dichlorophenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-2-methoxy-N,N-dimethylbenzamide.

Molecular Properties

Compound Name4-[(3,4-dichlorophenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-2-methoxy-N,N-dimethylbenzamide
PubChem CID505295
Molecular FormulaC24H22Cl2N4O4
Molecular Weight501.37 g/mol
Exact Mass500.10
IUPAC Name4-[(3,4-dichlorophenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-2-methoxy-N,N-dimethylbenzamide
SMILESCOc1cc(N(Cc2ccc(Cl)c(Cl)c2)C(=O)CC(=O)c2ncccn2)ccc1C(=O)N(C)C
InChIInChI=1S/C24H22Cl2N4O4/c1-29(2)24(33)17-7-6-16(12-21(17)34-3)30(14-15-5-8-18(25)19(26)11-15)22(32)13-20(31)23-27-9-4-10-28-23/h4-12H,13-14H2,1-3H3
InChIKeyFJURJGCCIYNSFY-UHFFFAOYSA-N
XLogP4.30
TPSA92.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.37
LogP ≤ 54.30
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 4-[(3,4-dichlorophenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-2-methoxy-N,N-dimethylbenzamide?
The IUPAC name of 4-[(3,4-dichlorophenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-2-methoxy-N,N-dimethylbenzamide (CID 505295) is 4-[(3,4-dichlorophenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-2-methoxy-N,N-dimethylbenzamide.
What is the SMILES notation for 4-[(3,4-dichlorophenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-2-methoxy-N,N-dimethylbenzamide?
The canonical SMILES for 4-[(3,4-dichlorophenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-2-methoxy-N,N-dimethylbenzamide is COc1cc(N(Cc2ccc(Cl)c(Cl)c2)C(=O)CC(=O)c2ncccn2)ccc1C(=O)N(C)C.
What is the InChIKey of 4-[(3,4-dichlorophenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-2-methoxy-N,N-dimethylbenzamide?
The InChIKey is FJURJGCCIYNSFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22Cl2N4O4/c1-29(2)24(33)17-7-6-16(12-21(17)34-3)30(14-15-5-8-18(25)19(26)11-15)22(32)13-20(31)23-27-9-4-10-28-23/h4-12H,13-14H2,1-3H3.
What are the key properties of 4-[(3,4-dichlorophenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-2-methoxy-N,N-dimethylbenzamide?
4-[(3,4-dichlorophenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-2-methoxy-N,N-dimethylbenzamide has a molecular weight of 501.37 g/mol, XLogP of 4.30, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,4-dichlorophenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-2-methoxy-N,N-dimethylbenzamide is sourced from PubChem (CID 505295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).