methyl 1-methyl-2-[2-[4-(4-methylpiperazin-1-yl)anilino]-5-(1,3-oxazol-5-yl)pyrimidin-4-yl]imidazole-4-carboxylate

C24H26N8O3 — CID 169089903

About methyl 1-methyl-2-[2-[4-(4-methylpiperazin-1-yl)anilino]-5-(1,3-oxazol-5-yl)pyrimidin-4-yl]imidazole-4-carboxylate

methyl 1-methyl-2-[2-[4-(4-methylpiperazin-1-yl)anilino]-5-(1,3-oxazol-5-yl)pyrimidin-4-yl]imidazole-4-carboxylate (PubChem CID 169089903) has the molecular formula C24H26N8O3 and a molecular weight of 474.53 g/mol. Its IUPAC name is methyl 1-methyl-2-[2-[4-(4-methylpiperazin-1-yl)anilino]-5-(1,3-oxazol-5-yl)pyrimidin-4-yl]imidazole-4-carboxylate.

Molecular Properties

• Compound Name: methyl 1-methyl-2-[2-[4-(4-methylpiperazin-1-yl)anilino]-5-(1,3-oxazol-5-yl)pyrimidin-4-yl]imidazole-4-carboxylate
• PubChem CID: 169089903
• Molecular Formula: C24H26N8O3
• Molecular Weight: 474.53 g/mol
• Exact Mass: 474.21
• IUPAC Name: methyl 1-methyl-2-[2-[4-(4-methylpiperazin-1-yl)anilino]-5-(1,3-oxazol-5-yl)pyrimidin-4-yl]imidazole-4-carboxylate
• SMILES: COC(=O)c1cn(C)c(-c2nc(Nc3ccc(N4CCN(C)CC4)cc3)ncc2-c2cnco2)n1
• InChI: InChI=1S/C24H26N8O3/c1-30-8-10-32(11-9-30)17-6-4-16(5-7-17)27-24-26-12-18(20-13-25-15-35-20)21(29-24)22-28-19(14-31(22)2)23(33)34-3/h4-7,12-15H,8-11H2,1-3H3,(H,26,27,29)
• InChIKey: CNPWXESYEUGHCN-UHFFFAOYSA-N
• XLogP: 2.81
• TPSA: 114.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.53
LogP ≤ 5	2.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 1-methyl-2-[2-[4-(4-methylpiperazin-1-yl)anilino]-5-(1,3-oxazol-5-yl)pyrimidin-4-yl]imidazole-4-carboxylate?

The IUPAC name of methyl 1-methyl-2-[2-[4-(4-methylpiperazin-1-yl)anilino]-5-(1,3-oxazol-5-yl)pyrimidin-4-yl]imidazole-4-carboxylate (CID 169089903) is methyl 1-methyl-2-[2-[4-(4-methylpiperazin-1-yl)anilino]-5-(1,3-oxazol-5-yl)pyrimidin-4-yl]imidazole-4-carboxylate.

What is the SMILES notation for methyl 1-methyl-2-[2-[4-(4-methylpiperazin-1-yl)anilino]-5-(1,3-oxazol-5-yl)pyrimidin-4-yl]imidazole-4-carboxylate?

The canonical SMILES for methyl 1-methyl-2-[2-[4-(4-methylpiperazin-1-yl)anilino]-5-(1,3-oxazol-5-yl)pyrimidin-4-yl]imidazole-4-carboxylate is COC(=O)c1cn(C)c(-c2nc(Nc3ccc(N4CCN(C)CC4)cc3)ncc2-c2cnco2)n1.

What is the InChIKey of methyl 1-methyl-2-[2-[4-(4-methylpiperazin-1-yl)anilino]-5-(1,3-oxazol-5-yl)pyrimidin-4-yl]imidazole-4-carboxylate?

The InChIKey is CNPWXESYEUGHCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N8O3/c1-30-8-10-32(11-9-30)17-6-4-16(5-7-17)27-24-26-12-18(20-13-25-15-35-20)21(29-24)22-28-19(14-31(22)2)23(33)34-3/h4-7,12-15H,8-11H2,1-3H3,(H,26,27,29).

What are the key properties of methyl 1-methyl-2-[2-[4-(4-methylpiperazin-1-yl)anilino]-5-(1,3-oxazol-5-yl)pyrimidin-4-yl]imidazole-4-carboxylate?

methyl 1-methyl-2-[2-[4-(4-methylpiperazin-1-yl)anilino]-5-(1,3-oxazol-5-yl)pyrimidin-4-yl]imidazole-4-carboxylate has a molecular weight of 474.53 g/mol, XLogP of 2.81, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 1-methyl-2-[2-[4-(4-methylpiperazin-1-yl)anilino]-5-(1,3-oxazol-5-yl)pyrimidin-4-yl]imidazole-4-carboxylate is sourced from PubChem (CID 169089903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).