6-(N-methylanilino)pyrimidine-4-carbaldehyde;3-methyl-2-[(4-methylpiperazin-1-yl)methyl]benzimidazole-5-carboxylic acid;oxetane

C30H37N7O4 — CID 164602347

About 6-(N-methylanilino)pyrimidine-4-carbaldehyde;3-methyl-2-[(4-methylpiperazin-1-yl)methyl]benzimidazole-5-carboxylic acid;oxetane

6-(N-methylanilino)pyrimidine-4-carbaldehyde;3-methyl-2-[(4-methylpiperazin-1-yl)methyl]benzimidazole-5-carboxylic acid;oxetane (PubChem CID 164602347) has the molecular formula C30H37N7O4 and a molecular weight of 559.67 g/mol. Its IUPAC name is 6-(N-methylanilino)pyrimidine-4-carbaldehyde;3-methyl-2-[(4-methylpiperazin-1-yl)methyl]benzimidazole-5-carboxylic acid;oxetane.

Molecular Properties

• Compound Name: 6-(N-methylanilino)pyrimidine-4-carbaldehyde;3-methyl-2-[(4-methylpiperazin-1-yl)methyl]benzimidazole-5-carboxylic acid;oxetane
• PubChem CID: 164602347
• Molecular Formula: C30H37N7O4
• Molecular Weight: 559.67 g/mol
• Exact Mass: 559.29
• IUPAC Name: 6-(N-methylanilino)pyrimidine-4-carbaldehyde;3-methyl-2-[(4-methylpiperazin-1-yl)methyl]benzimidazole-5-carboxylic acid;oxetane
• SMILES: C1COC1.CN(c1ccccc1)c1cc(C=O)ncn1.CN1CCN(Cc2nc3ccc(C(=O)O)cc3n2C)CC1
• InChI: InChI=1S/C15H20N4O2.C12H11N3O.C3H6O/c1-17-5-7-19(8-6-17)10-14-16-12-4-3-11(15(20)21)9-13(12)18(14)2;1-15(11-5-3-2-4-6-11)12-7-10(8-16)13-9-14-12;1-2-4-3-1/h3-4,9H,5-8,10H2,1-2H3,(H,20,21);2-9H,1H3;1-3H2
• InChIKey: PJQBBCWQXQTLQI-UHFFFAOYSA-N
• XLogP: 3.48
• TPSA: 116.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.67
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-(N-methylanilino)pyrimidine-4-carbaldehyde;3-methyl-2-[(4-methylpiperazin-1-yl)methyl]benzimidazole-5-carboxylic acid;oxetane?

The IUPAC name of 6-(N-methylanilino)pyrimidine-4-carbaldehyde;3-methyl-2-[(4-methylpiperazin-1-yl)methyl]benzimidazole-5-carboxylic acid;oxetane (CID 164602347) is 6-(N-methylanilino)pyrimidine-4-carbaldehyde;3-methyl-2-[(4-methylpiperazin-1-yl)methyl]benzimidazole-5-carboxylic acid;oxetane.

What is the SMILES notation for 6-(N-methylanilino)pyrimidine-4-carbaldehyde;3-methyl-2-[(4-methylpiperazin-1-yl)methyl]benzimidazole-5-carboxylic acid;oxetane?

The canonical SMILES for 6-(N-methylanilino)pyrimidine-4-carbaldehyde;3-methyl-2-[(4-methylpiperazin-1-yl)methyl]benzimidazole-5-carboxylic acid;oxetane is C1COC1.CN(c1ccccc1)c1cc(C=O)ncn1.CN1CCN(Cc2nc3ccc(C(=O)O)cc3n2C)CC1.

What is the InChIKey of 6-(N-methylanilino)pyrimidine-4-carbaldehyde;3-methyl-2-[(4-methylpiperazin-1-yl)methyl]benzimidazole-5-carboxylic acid;oxetane?

The InChIKey is PJQBBCWQXQTLQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O2.C12H11N3O.C3H6O/c1-17-5-7-19(8-6-17)10-14-16-12-4-3-11(15(20)21)9-13(12)18(14)2;1-15(11-5-3-2-4-6-11)12-7-10(8-16)13-9-14-12;1-2-4-3-1/h3-4,9H,5-8,10H2,1-2H3,(H,20,21);2-9H,1H3;1-3H2.

What are the key properties of 6-(N-methylanilino)pyrimidine-4-carbaldehyde;3-methyl-2-[(4-methylpiperazin-1-yl)methyl]benzimidazole-5-carboxylic acid;oxetane?

6-(N-methylanilino)pyrimidine-4-carbaldehyde;3-methyl-2-[(4-methylpiperazin-1-yl)methyl]benzimidazole-5-carboxylic acid;oxetane has a molecular weight of 559.67 g/mol, XLogP of 3.48, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(N-methylanilino)pyrimidine-4-carbaldehyde;3-methyl-2-[(4-methylpiperazin-1-yl)methyl]benzimidazole-5-carboxylic acid;oxetane is sourced from PubChem (CID 164602347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).