5-[[3-(4-methoxypyrimidin-2-yl)-3-oxopropanoyl]-(naphthalen-2-ylmethyl)amino]-1-N,1-N,3-N,3-N-tetramethylbenzene-1,3-dicarboxamide

C31H31N5O5 — CID 505118

About 5-[[3-(4-methoxypyrimidin-2-yl)-3-oxopropanoyl]-(naphthalen-2-ylmethyl)amino]-1-N,1-N,3-N,3-N-tetramethylbenzene-1,3-dicarboxamide

5-[[3-(4-methoxypyrimidin-2-yl)-3-oxopropanoyl]-(naphthalen-2-ylmethyl)amino]-1-N,1-N,3-N,3-N-tetramethylbenzene-1,3-dicarboxamide (PubChem CID 505118) has the molecular formula C31H31N5O5 and a molecular weight of 553.62 g/mol. Its IUPAC name is 5-[[3-(4-methoxypyrimidin-2-yl)-3-oxopropanoyl]-(naphthalen-2-ylmethyl)amino]-1-N,1-N,3-N,3-N-tetramethylbenzene-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 5-[[3-(4-methoxypyrimidin-2-yl)-3-oxopropanoyl]-(naphthalen-2-ylmethyl)amino]-1-N,1-N,3-N,3-N-tetramethylbenzene-1,3-dicarboxamide
• PubChem CID: 505118
• Molecular Formula: C31H31N5O5
• Molecular Weight: 553.62 g/mol
• Exact Mass: 553.23
• IUPAC Name: 5-[[3-(4-methoxypyrimidin-2-yl)-3-oxopropanoyl]-(naphthalen-2-ylmethyl)amino]-1-N,1-N,3-N,3-N-tetramethylbenzene-1,3-dicarboxamide
• SMILES: COc1ccnc(C(=O)CC(=O)N(Cc2ccc3ccccc3c2)c2cc(C(=O)N(C)C)cc(C(=O)N(C)C)c2)n1
• InChI: InChI=1S/C31H31N5O5/c1-34(2)30(39)23-15-24(31(40)35(3)4)17-25(16-23)36(19-20-10-11-21-8-6-7-9-22(21)14-20)28(38)18-26(37)29-32-13-12-27(33-29)41-5/h6-17H,18-19H2,1-5H3
• InChIKey: MPTAZTDFPWHJLL-UHFFFAOYSA-N
• XLogP: 3.85
• TPSA: 113.01 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.62
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	0
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-(4-methoxypyrimidin-2-yl)-3-oxopropanoyl]-(naphthalen-2-ylmethyl)amino]-1-N,1-N,3-N,3-N-tetramethylbenzene-1,3-dicarboxamide?

The IUPAC name of 5-[[3-(4-methoxypyrimidin-2-yl)-3-oxopropanoyl]-(naphthalen-2-ylmethyl)amino]-1-N,1-N,3-N,3-N-tetramethylbenzene-1,3-dicarboxamide (CID 505118) is 5-[[3-(4-methoxypyrimidin-2-yl)-3-oxopropanoyl]-(naphthalen-2-ylmethyl)amino]-1-N,1-N,3-N,3-N-tetramethylbenzene-1,3-dicarboxamide.

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

The canonical SMILES for 5-[[3-(4-methoxypyrimidin-2-yl)-3-oxopropanoyl]-(naphthalen-2-ylmethyl)amino]-1-N,1-N,3-N,3-N-tetramethylbenzene-1,3-dicarboxamide is COc1ccnc(C(=O)CC(=O)N(Cc2ccc3ccccc3c2)c2cc(C(=O)N(C)C)cc(C(=O)N(C)C)c2)n1.

What is the InChIKey of 5-[[3-(4-methoxypyrimidin-2-yl)-3-oxopropanoyl]-(naphthalen-2-ylmethyl)amino]-1-N,1-N,3-N,3-N-tetramethylbenzene-1,3-dicarboxamide?

The InChIKey is MPTAZTDFPWHJLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N5O5/c1-34(2)30(39)23-15-24(31(40)35(3)4)17-25(16-23)36(19-20-10-11-21-8-6-7-9-22(21)14-20)28(38)18-26(37)29-32-13-12-27(33-29)41-5/h6-17H,18-19H2,1-5H3.

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

5-[[3-(4-methoxypyrimidin-2-yl)-3-oxopropanoyl]-(naphthalen-2-ylmethyl)amino]-1-N,1-N,3-N,3-N-tetramethylbenzene-1,3-dicarboxamide has a molecular weight of 553.62 g/mol, XLogP of 3.85, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[3-(4-methoxypyrimidin-2-yl)-3-oxopropanoyl]-(naphthalen-2-ylmethyl)amino]-1-N,1-N,3-N,3-N-tetramethylbenzene-1,3-dicarboxamide is sourced from PubChem (CID 505118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).