5-[(3-chlorophenyl)methyl-[3-(4-methoxypyrimidin-2-yl)-3-oxopropanoyl]amino]-3-N,3-N-dimethylbenzene-1,3-dicarboxamide

C25H24ClN5O5 — CID 505223

About 5-[(3-chlorophenyl)methyl-[3-(4-methoxypyrimidin-2-yl)-3-oxopropanoyl]amino]-3-N,3-N-dimethylbenzene-1,3-dicarboxamide

5-[(3-chlorophenyl)methyl-[3-(4-methoxypyrimidin-2-yl)-3-oxopropanoyl]amino]-3-N,3-N-dimethylbenzene-1,3-dicarboxamide (PubChem CID 505223) has the molecular formula C25H24ClN5O5 and a molecular weight of 509.95 g/mol. Its IUPAC name is 5-[(3-chlorophenyl)methyl-[3-(4-methoxypyrimidin-2-yl)-3-oxopropanoyl]amino]-3-N,3-N-dimethylbenzene-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 5-[(3-chlorophenyl)methyl-[3-(4-methoxypyrimidin-2-yl)-3-oxopropanoyl]amino]-3-N,3-N-dimethylbenzene-1,3-dicarboxamide
• PubChem CID: 505223
• Molecular Formula: C25H24ClN5O5
• Molecular Weight: 509.95 g/mol
• Exact Mass: 509.15
• IUPAC Name: 5-[(3-chlorophenyl)methyl-[3-(4-methoxypyrimidin-2-yl)-3-oxopropanoyl]amino]-3-N,3-N-dimethylbenzene-1,3-dicarboxamide
• SMILES: COc1ccnc(C(=O)CC(=O)N(Cc2cccc(Cl)c2)c2cc(C(N)=O)cc(C(=O)N(C)C)c2)n1
• InChI: InChI=1S/C25H24ClN5O5/c1-30(2)25(35)17-10-16(23(27)34)11-19(12-17)31(14-15-5-4-6-18(26)9-15)22(33)13-20(32)24-28-8-7-21(29-24)36-3/h4-12H,13-14H2,1-3H3,(H2,27,34)
• InChIKey: BACWWFBWMZUTDF-UHFFFAOYSA-N
• XLogP: 2.75
• TPSA: 135.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.95
LogP ≤ 5	2.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[(3-chlorophenyl)methyl-[3-(4-methoxypyrimidin-2-yl)-3-oxopropanoyl]amino]-3-N,3-N-dimethylbenzene-1,3-dicarboxamide?

The IUPAC name of 5-[(3-chlorophenyl)methyl-[3-(4-methoxypyrimidin-2-yl)-3-oxopropanoyl]amino]-3-N,3-N-dimethylbenzene-1,3-dicarboxamide (CID 505223) is 5-[(3-chlorophenyl)methyl-[3-(4-methoxypyrimidin-2-yl)-3-oxopropanoyl]amino]-3-N,3-N-dimethylbenzene-1,3-dicarboxamide.

What is the SMILES notation for 5-[(3-chlorophenyl)methyl-[3-(4-methoxypyrimidin-2-yl)-3-oxopropanoyl]amino]-3-N,3-N-dimethylbenzene-1,3-dicarboxamide?

The canonical SMILES for 5-[(3-chlorophenyl)methyl-[3-(4-methoxypyrimidin-2-yl)-3-oxopropanoyl]amino]-3-N,3-N-dimethylbenzene-1,3-dicarboxamide is COc1ccnc(C(=O)CC(=O)N(Cc2cccc(Cl)c2)c2cc(C(N)=O)cc(C(=O)N(C)C)c2)n1.

What is the InChIKey of 5-[(3-chlorophenyl)methyl-[3-(4-methoxypyrimidin-2-yl)-3-oxopropanoyl]amino]-3-N,3-N-dimethylbenzene-1,3-dicarboxamide?

The InChIKey is BACWWFBWMZUTDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClN5O5/c1-30(2)25(35)17-10-16(23(27)34)11-19(12-17)31(14-15-5-4-6-18(26)9-15)22(33)13-20(32)24-28-8-7-21(29-24)36-3/h4-12H,13-14H2,1-3H3,(H2,27,34).

What are the key properties of 5-[(3-chlorophenyl)methyl-[3-(4-methoxypyrimidin-2-yl)-3-oxopropanoyl]amino]-3-N,3-N-dimethylbenzene-1,3-dicarboxamide?

5-[(3-chlorophenyl)methyl-[3-(4-methoxypyrimidin-2-yl)-3-oxopropanoyl]amino]-3-N,3-N-dimethylbenzene-1,3-dicarboxamide has a molecular weight of 509.95 g/mol, XLogP of 2.75, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3-chlorophenyl)methyl-[3-(4-methoxypyrimidin-2-yl)-3-oxopropanoyl]amino]-3-N,3-N-dimethylbenzene-1,3-dicarboxamide is sourced from PubChem (CID 505223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).