2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]-6-[4-(2-ethoxyethyl)piperazin-1-yl]pyrimidine-2,4-diamine

C29H48N8O — CID 15603265

About 2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]-6-[4-(2-ethoxyethyl)piperazin-1-yl]pyrimidine-2,4-diamine

2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]-6-[4-(2-ethoxyethyl)piperazin-1-yl]pyrimidine-2,4-diamine (PubChem CID 15603265) has the molecular formula C29H48N8O and a molecular weight of 524.76 g/mol. Its IUPAC name is 2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]-6-[4-(2-ethoxyethyl)piperazin-1-yl]pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]-6-[4-(2-ethoxyethyl)piperazin-1-yl]pyrimidine-2,4-diamine
• PubChem CID: 15603265
• Molecular Formula: C29H48N8O
• Molecular Weight: 524.76 g/mol
• Exact Mass: 524.40
• IUPAC Name: 2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]-6-[4-(2-ethoxyethyl)piperazin-1-yl]pyrimidine-2,4-diamine
• SMILES: CCOCCN1CCN(c2cc(N)nc(NCc3ccc(CNCCCNC4CCCCC4)cc3)n2)CC1
• InChI: InChI=1S/C29H48N8O/c1-2-38-20-19-36-15-17-37(18-16-36)28-21-27(30)34-29(35-28)33-23-25-11-9-24(10-12-25)22-31-13-6-14-32-26-7-4-3-5-8-26/h9-12,21,26,31-32H,2-8,13-20,22-23H2,1H3,(H3,30,33,34,35)
• InChIKey: TUQRZMKKGDFYQN-UHFFFAOYSA-N
• XLogP: 3.23
• TPSA: 103.60 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.76
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]-6-[4-(2-ethoxyethyl)piperazin-1-yl]pyrimidine-2,4-diamine?

The IUPAC name of 2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]-6-[4-(2-ethoxyethyl)piperazin-1-yl]pyrimidine-2,4-diamine (CID 15603265) is 2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]-6-[4-(2-ethoxyethyl)piperazin-1-yl]pyrimidine-2,4-diamine.

What is the SMILES notation for 2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]-6-[4-(2-ethoxyethyl)piperazin-1-yl]pyrimidine-2,4-diamine?

The canonical SMILES for 2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]-6-[4-(2-ethoxyethyl)piperazin-1-yl]pyrimidine-2,4-diamine is CCOCCN1CCN(c2cc(N)nc(NCc3ccc(CNCCCNC4CCCCC4)cc3)n2)CC1.

What is the InChIKey of 2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]-6-[4-(2-ethoxyethyl)piperazin-1-yl]pyrimidine-2,4-diamine?

The InChIKey is TUQRZMKKGDFYQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H48N8O/c1-2-38-20-19-36-15-17-37(18-16-36)28-21-27(30)34-29(35-28)33-23-25-11-9-24(10-12-25)22-31-13-6-14-32-26-7-4-3-5-8-26/h9-12,21,26,31-32H,2-8,13-20,22-23H2,1H3,(H3,30,33,34,35).

What are the key properties of 2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]-6-[4-(2-ethoxyethyl)piperazin-1-yl]pyrimidine-2,4-diamine?

2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]-6-[4-(2-ethoxyethyl)piperazin-1-yl]pyrimidine-2,4-diamine has a molecular weight of 524.76 g/mol, XLogP of 3.23, 15 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]-6-[4-(2-ethoxyethyl)piperazin-1-yl]pyrimidine-2,4-diamine is sourced from PubChem (CID 15603265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).