benzyl 4-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-methylpyrimidin-4-yl]piperazine-1-carboxylate

C34H47N7O2 — CID 15603605

About benzyl 4-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-methylpyrimidin-4-yl]piperazine-1-carboxylate

benzyl 4-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-methylpyrimidin-4-yl]piperazine-1-carboxylate (PubChem CID 15603605) has the molecular formula C34H47N7O2 and a molecular weight of 585.80 g/mol. Its IUPAC name is benzyl 4-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-methylpyrimidin-4-yl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: benzyl 4-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-methylpyrimidin-4-yl]piperazine-1-carboxylate
• PubChem CID: 15603605
• Molecular Formula: C34H47N7O2
• Molecular Weight: 585.80 g/mol
• Exact Mass: 585.38
• IUPAC Name: benzyl 4-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-methylpyrimidin-4-yl]piperazine-1-carboxylate
• SMILES: Cc1cc(N2CCN(C(=O)OCc3ccccc3)CC2)nc(NCc2ccc(CNCCCNC3CCCCC3)cc2)n1
• InChI: InChI=1S/C34H47N7O2/c1-27-23-32(40-19-21-41(22-20-40)34(42)43-26-30-9-4-2-5-10-30)39-33(38-27)37-25-29-15-13-28(14-16-29)24-35-17-8-18-36-31-11-6-3-7-12-31/h2,4-5,9-10,13-16,23,31,35-36H,3,6-8,11-12,17-22,24-26H2,1H3,(H,37,38,39)
• InChIKey: PTMPVXKLEDFLDF-UHFFFAOYSA-N
• XLogP: 5.26
• TPSA: 94.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.80
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-methylpyrimidin-4-yl]piperazine-1-carboxylate?

The IUPAC name of benzyl 4-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-methylpyrimidin-4-yl]piperazine-1-carboxylate (CID 15603605) is benzyl 4-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-methylpyrimidin-4-yl]piperazine-1-carboxylate.

What is the SMILES notation for benzyl 4-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-methylpyrimidin-4-yl]piperazine-1-carboxylate?

The canonical SMILES for benzyl 4-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-methylpyrimidin-4-yl]piperazine-1-carboxylate is Cc1cc(N2CCN(C(=O)OCc3ccccc3)CC2)nc(NCc2ccc(CNCCCNC3CCCCC3)cc2)n1.

What is the InChIKey of benzyl 4-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-methylpyrimidin-4-yl]piperazine-1-carboxylate?

The InChIKey is PTMPVXKLEDFLDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H47N7O2/c1-27-23-32(40-19-21-41(22-20-40)34(42)43-26-30-9-4-2-5-10-30)39-33(38-27)37-25-29-15-13-28(14-16-29)24-35-17-8-18-36-31-11-6-3-7-12-31/h2,4-5,9-10,13-16,23,31,35-36H,3,6-8,11-12,17-22,24-26H2,1H3,(H,37,38,39).

What are the key properties of benzyl 4-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-methylpyrimidin-4-yl]piperazine-1-carboxylate?

benzyl 4-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-methylpyrimidin-4-yl]piperazine-1-carboxylate has a molecular weight of 585.80 g/mol, XLogP of 5.26, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 4-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-methylpyrimidin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 15603605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).