N-[2-(dimethylamino)ethyl]-N-methyl-3-[naphthalen-2-ylmethyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]benzamide

C30H31N5O3 — CID 505022

About N-[2-(dimethylamino)ethyl]-N-methyl-3-[naphthalen-2-ylmethyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]benzamide

N-[2-(dimethylamino)ethyl]-N-methyl-3-[naphthalen-2-ylmethyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]benzamide (PubChem CID 505022) has the molecular formula C30H31N5O3 and a molecular weight of 509.61 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-N-methyl-3-[naphthalen-2-ylmethyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]benzamide.

Molecular Properties

• Compound Name: N-[2-(dimethylamino)ethyl]-N-methyl-3-[naphthalen-2-ylmethyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]benzamide
• PubChem CID: 505022
• Molecular Formula: C30H31N5O3
• Molecular Weight: 509.61 g/mol
• Exact Mass: 509.24
• IUPAC Name: N-[2-(dimethylamino)ethyl]-N-methyl-3-[naphthalen-2-ylmethyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]benzamide
• SMILES: CN(C)CCN(C)C(=O)c1cccc(N(Cc2ccc3ccccc3c2)C(=O)CC(=O)c2ncccn2)c1
• InChI: InChI=1S/C30H31N5O3/c1-33(2)16-17-34(3)30(38)25-10-6-11-26(19-25)35(28(37)20-27(36)29-31-14-7-15-32-29)21-22-12-13-23-8-4-5-9-24(23)18-22/h4-15,18-19H,16-17,20-21H2,1-3H3
• InChIKey: QUBPUNJZYIKNFW-UHFFFAOYSA-N
• XLogP: 4.07
• TPSA: 86.71 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.61
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-N-methyl-3-[naphthalen-2-ylmethyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]benzamide?

The IUPAC name of N-[2-(dimethylamino)ethyl]-N-methyl-3-[naphthalen-2-ylmethyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]benzamide (CID 505022) is N-[2-(dimethylamino)ethyl]-N-methyl-3-[naphthalen-2-ylmethyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]benzamide.

What is the SMILES notation for N-[2-(dimethylamino)ethyl]-N-methyl-3-[naphthalen-2-ylmethyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]benzamide?

The canonical SMILES for N-[2-(dimethylamino)ethyl]-N-methyl-3-[naphthalen-2-ylmethyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]benzamide is CN(C)CCN(C)C(=O)c1cccc(N(Cc2ccc3ccccc3c2)C(=O)CC(=O)c2ncccn2)c1.

What is the InChIKey of N-[2-(dimethylamino)ethyl]-N-methyl-3-[naphthalen-2-ylmethyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]benzamide?

The InChIKey is QUBPUNJZYIKNFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N5O3/c1-33(2)16-17-34(3)30(38)25-10-6-11-26(19-25)35(28(37)20-27(36)29-31-14-7-15-32-29)21-22-12-13-23-8-4-5-9-24(23)18-22/h4-15,18-19H,16-17,20-21H2,1-3H3.

What are the key properties of N-[2-(dimethylamino)ethyl]-N-methyl-3-[naphthalen-2-ylmethyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]benzamide?

N-[2-(dimethylamino)ethyl]-N-methyl-3-[naphthalen-2-ylmethyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]benzamide has a molecular weight of 509.61 g/mol, XLogP of 4.07, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(dimethylamino)ethyl]-N-methyl-3-[naphthalen-2-ylmethyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]benzamide is sourced from PubChem (CID 505022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).