3-[(4-amino-3,5-dichlorophenyl)methyl-[3-(4-methoxypyrimidin-2-yl)-3-oxopropanoyl]amino]-N,N-dimethylbenzamide

C24H23Cl2N5O4 — CID 505221

About 3-[(4-amino-3,5-dichlorophenyl)methyl-[3-(4-methoxypyrimidin-2-yl)-3-oxopropanoyl]amino]-N,N-dimethylbenzamide

3-[(4-amino-3,5-dichlorophenyl)methyl-[3-(4-methoxypyrimidin-2-yl)-3-oxopropanoyl]amino]-N,N-dimethylbenzamide (PubChem CID 505221) has the molecular formula C24H23Cl2N5O4 and a molecular weight of 516.39 g/mol. Its IUPAC name is 3-[(4-amino-3,5-dichlorophenyl)methyl-[3-(4-methoxypyrimidin-2-yl)-3-oxopropanoyl]amino]-N,N-dimethylbenzamide.

Molecular Properties

• Compound Name: 3-[(4-amino-3,5-dichlorophenyl)methyl-[3-(4-methoxypyrimidin-2-yl)-3-oxopropanoyl]amino]-N,N-dimethylbenzamide
• PubChem CID: 505221
• Molecular Formula: C24H23Cl2N5O4
• Molecular Weight: 516.39 g/mol
• Exact Mass: 515.11
• IUPAC Name: 3-[(4-amino-3,5-dichlorophenyl)methyl-[3-(4-methoxypyrimidin-2-yl)-3-oxopropanoyl]amino]-N,N-dimethylbenzamide
• SMILES: COc1ccnc(C(=O)CC(=O)N(Cc2cc(Cl)c(N)c(Cl)c2)c2cccc(C(=O)N(C)C)c2)n1
• InChI: InChI=1S/C24H23Cl2N5O4/c1-30(2)24(34)15-5-4-6-16(11-15)31(13-14-9-17(25)22(27)18(26)10-14)21(33)12-19(32)23-28-8-7-20(29-23)35-3/h4-11H,12-13,27H2,1-3H3
• InChIKey: LSZUSDYFRFOHGW-UHFFFAOYSA-N
• XLogP: 3.88
• TPSA: 118.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.39
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(4-amino-3,5-dichlorophenyl)methyl-[3-(4-methoxypyrimidin-2-yl)-3-oxopropanoyl]amino]-N,N-dimethylbenzamide?

The IUPAC name of 3-[(4-amino-3,5-dichlorophenyl)methyl-[3-(4-methoxypyrimidin-2-yl)-3-oxopropanoyl]amino]-N,N-dimethylbenzamide (CID 505221) is 3-[(4-amino-3,5-dichlorophenyl)methyl-[3-(4-methoxypyrimidin-2-yl)-3-oxopropanoyl]amino]-N,N-dimethylbenzamide.

What is the SMILES notation for 3-[(4-amino-3,5-dichlorophenyl)methyl-[3-(4-methoxypyrimidin-2-yl)-3-oxopropanoyl]amino]-N,N-dimethylbenzamide?

The canonical SMILES for 3-[(4-amino-3,5-dichlorophenyl)methyl-[3-(4-methoxypyrimidin-2-yl)-3-oxopropanoyl]amino]-N,N-dimethylbenzamide is COc1ccnc(C(=O)CC(=O)N(Cc2cc(Cl)c(N)c(Cl)c2)c2cccc(C(=O)N(C)C)c2)n1.

What is the InChIKey of 3-[(4-amino-3,5-dichlorophenyl)methyl-[3-(4-methoxypyrimidin-2-yl)-3-oxopropanoyl]amino]-N,N-dimethylbenzamide?

The InChIKey is LSZUSDYFRFOHGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23Cl2N5O4/c1-30(2)24(34)15-5-4-6-16(11-15)31(13-14-9-17(25)22(27)18(26)10-14)21(33)12-19(32)23-28-8-7-20(29-23)35-3/h4-11H,12-13,27H2,1-3H3.

What are the key properties of 3-[(4-amino-3,5-dichlorophenyl)methyl-[3-(4-methoxypyrimidin-2-yl)-3-oxopropanoyl]amino]-N,N-dimethylbenzamide?

3-[(4-amino-3,5-dichlorophenyl)methyl-[3-(4-methoxypyrimidin-2-yl)-3-oxopropanoyl]amino]-N,N-dimethylbenzamide has a molecular weight of 516.39 g/mol, XLogP of 3.88, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4-amino-3,5-dichlorophenyl)methyl-[3-(4-methoxypyrimidin-2-yl)-3-oxopropanoyl]amino]-N,N-dimethylbenzamide is sourced from PubChem (CID 505221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).