[3-[2-(5-benzamido-2-methylanilino)pyrimidin-4-yl]pyridin-1-ium-1-yl]methyl pyrrolidine-1-carboxylate

C29H29N6O3+ — CID 70818368

About [3-[2-(5-benzamido-2-methylanilino)pyrimidin-4-yl]pyridin-1-ium-1-yl]methyl pyrrolidine-1-carboxylate

[3-[2-(5-benzamido-2-methylanilino)pyrimidin-4-yl]pyridin-1-ium-1-yl]methyl pyrrolidine-1-carboxylate (PubChem CID 70818368) has the molecular formula C29H29N6O3+ and a molecular weight of 509.59 g/mol. Its IUPAC name is [3-[2-(5-benzamido-2-methylanilino)pyrimidin-4-yl]pyridin-1-ium-1-yl]methyl pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: [3-[2-(5-benzamido-2-methylanilino)pyrimidin-4-yl]pyridin-1-ium-1-yl]methyl pyrrolidine-1-carboxylate
• PubChem CID: 70818368
• Molecular Formula: C29H29N6O3+
• Molecular Weight: 509.59 g/mol
• Exact Mass: 509.23
• IUPAC Name: [3-[2-(5-benzamido-2-methylanilino)pyrimidin-4-yl]pyridin-1-ium-1-yl]methyl pyrrolidine-1-carboxylate
• SMILES: Cc1ccc(NC(=O)c2ccccc2)cc1Nc1nccc(-c2ccc[n+](COC(=O)N3CCCC3)c2)n1
• InChI: InChI=1S/C29H28N6O3/c1-21-11-12-24(31-27(36)22-8-3-2-4-9-22)18-26(21)33-28-30-14-13-25(32-28)23-10-7-15-34(19-23)20-38-29(37)35-16-5-6-17-35/h2-4,7-15,18-19H,5-6,16-17,20H2,1H3,(H-,30,31,32,33,36)/p+1
• InChIKey: DNACKPWFRJBJSG-UHFFFAOYSA-O
• XLogP: 4.93
• TPSA: 100.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.59
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[2-(5-benzamido-2-methylanilino)pyrimidin-4-yl]pyridin-1-ium-1-yl]methyl pyrrolidine-1-carboxylate?

The IUPAC name of [3-[2-(5-benzamido-2-methylanilino)pyrimidin-4-yl]pyridin-1-ium-1-yl]methyl pyrrolidine-1-carboxylate (CID 70818368) is [3-[2-(5-benzamido-2-methylanilino)pyrimidin-4-yl]pyridin-1-ium-1-yl]methyl pyrrolidine-1-carboxylate.

What is the SMILES notation for [3-[2-(5-benzamido-2-methylanilino)pyrimidin-4-yl]pyridin-1-ium-1-yl]methyl pyrrolidine-1-carboxylate?

The canonical SMILES for [3-[2-(5-benzamido-2-methylanilino)pyrimidin-4-yl]pyridin-1-ium-1-yl]methyl pyrrolidine-1-carboxylate is Cc1ccc(NC(=O)c2ccccc2)cc1Nc1nccc(-c2ccc[n+](COC(=O)N3CCCC3)c2)n1.

What is the InChIKey of [3-[2-(5-benzamido-2-methylanilino)pyrimidin-4-yl]pyridin-1-ium-1-yl]methyl pyrrolidine-1-carboxylate?

The InChIKey is DNACKPWFRJBJSG-UHFFFAOYSA-O. The full InChI is InChI=1S/C29H28N6O3/c1-21-11-12-24(31-27(36)22-8-3-2-4-9-22)18-26(21)33-28-30-14-13-25(32-28)23-10-7-15-34(19-23)20-38-29(37)35-16-5-6-17-35/h2-4,7-15,18-19H,5-6,16-17,20H2,1H3,(H-,30,31,32,33,36)/p+1.

What are the key properties of [3-[2-(5-benzamido-2-methylanilino)pyrimidin-4-yl]pyridin-1-ium-1-yl]methyl pyrrolidine-1-carboxylate?

[3-[2-(5-benzamido-2-methylanilino)pyrimidin-4-yl]pyridin-1-ium-1-yl]methyl pyrrolidine-1-carboxylate has a molecular weight of 509.59 g/mol, XLogP of 4.93, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[2-(5-benzamido-2-methylanilino)pyrimidin-4-yl]pyridin-1-ium-1-yl]methyl pyrrolidine-1-carboxylate is sourced from PubChem (CID 70818368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).