ethyl 4-[3-[(cyclobutylamino)methyl]benzoyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxylate

C30H36N6O3 — CID 71224013

About ethyl 4-[3-[(cyclobutylamino)methyl]benzoyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxylate

ethyl 4-[3-[(cyclobutylamino)methyl]benzoyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxylate (PubChem CID 71224013) has the molecular formula C30H36N6O3 and a molecular weight of 528.66 g/mol. Its IUPAC name is ethyl 4-[3-[(cyclobutylamino)methyl]benzoyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[3-[(cyclobutylamino)methyl]benzoyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxylate
• PubChem CID: 71224013
• Molecular Formula: C30H36N6O3
• Molecular Weight: 528.66 g/mol
• Exact Mass: 528.28
• IUPAC Name: ethyl 4-[3-[(cyclobutylamino)methyl]benzoyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxylate
• SMILES: CCOC(=O)c1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1C(=O)c1cccc(CNC2CCC2)c1
• InChI: InChI=1S/C30H36N6O3/c1-3-39-29(38)26-20-32-30(33-24-10-12-25(13-11-24)36-16-14-35(2)15-17-36)34-27(26)28(37)22-7-4-6-21(18-22)19-31-23-8-5-9-23/h4,6-7,10-13,18,20,23,31H,3,5,8-9,14-17,19H2,1-2H3,(H,32,33,34)
• InChIKey: AQOPOVQIXJOXLN-UHFFFAOYSA-N
• XLogP: 4.02
• TPSA: 99.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.66
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-[(cyclobutylamino)methyl]benzoyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxylate?

The IUPAC name of ethyl 4-[3-[(cyclobutylamino)methyl]benzoyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxylate (CID 71224013) is ethyl 4-[3-[(cyclobutylamino)methyl]benzoyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxylate.

What is the SMILES notation for ethyl 4-[3-[(cyclobutylamino)methyl]benzoyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxylate?

The canonical SMILES for ethyl 4-[3-[(cyclobutylamino)methyl]benzoyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxylate is CCOC(=O)c1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1C(=O)c1cccc(CNC2CCC2)c1.

What is the InChIKey of ethyl 4-[3-[(cyclobutylamino)methyl]benzoyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxylate?

The InChIKey is AQOPOVQIXJOXLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N6O3/c1-3-39-29(38)26-20-32-30(33-24-10-12-25(13-11-24)36-16-14-35(2)15-17-36)34-27(26)28(37)22-7-4-6-21(18-22)19-31-23-8-5-9-23/h4,6-7,10-13,18,20,23,31H,3,5,8-9,14-17,19H2,1-2H3,(H,32,33,34).

What are the key properties of ethyl 4-[3-[(cyclobutylamino)methyl]benzoyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxylate?

ethyl 4-[3-[(cyclobutylamino)methyl]benzoyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxylate has a molecular weight of 528.66 g/mol, XLogP of 4.02, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[3-[(cyclobutylamino)methyl]benzoyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxylate is sourced from PubChem (CID 71224013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).