5-[[4-[2-[benzyl(methyl)amino]ethoxy]phenyl]methyl]-6-methyl-2-N-pentylpyrimidine-2,4-diamine

C27H37N5O — CID 66819710

About 5-[[4-[2-[benzyl(methyl)amino]ethoxy]phenyl]methyl]-6-methyl-2-N-pentylpyrimidine-2,4-diamine

5-[[4-[2-[benzyl(methyl)amino]ethoxy]phenyl]methyl]-6-methyl-2-N-pentylpyrimidine-2,4-diamine (PubChem CID 66819710) has the molecular formula C27H37N5O and a molecular weight of 447.63 g/mol. Its IUPAC name is 5-[[4-[2-[benzyl(methyl)amino]ethoxy]phenyl]methyl]-6-methyl-2-N-pentylpyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 5-[[4-[2-[benzyl(methyl)amino]ethoxy]phenyl]methyl]-6-methyl-2-N-pentylpyrimidine-2,4-diamine
• PubChem CID: 66819710
• Molecular Formula: C27H37N5O
• Molecular Weight: 447.63 g/mol
• Exact Mass: 447.30
• IUPAC Name: 5-[[4-[2-[benzyl(methyl)amino]ethoxy]phenyl]methyl]-6-methyl-2-N-pentylpyrimidine-2,4-diamine
• SMILES: CCCCCNc1nc(C)c(Cc2ccc(OCCN(C)Cc3ccccc3)cc2)c(N)n1
• InChI: InChI=1S/C27H37N5O/c1-4-5-9-16-29-27-30-21(2)25(26(28)31-27)19-22-12-14-24(15-13-22)33-18-17-32(3)20-23-10-7-6-8-11-23/h6-8,10-15H,4-5,9,16-20H2,1-3H3,(H3,28,29,30,31)
• InChIKey: BLTKUPPIEJBBPY-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 76.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	447.63
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[2-[benzyl(methyl)amino]ethoxy]phenyl]methyl]-6-methyl-2-N-pentylpyrimidine-2,4-diamine?

The IUPAC name of 5-[[4-[2-[benzyl(methyl)amino]ethoxy]phenyl]methyl]-6-methyl-2-N-pentylpyrimidine-2,4-diamine (CID 66819710) is 5-[[4-[2-[benzyl(methyl)amino]ethoxy]phenyl]methyl]-6-methyl-2-N-pentylpyrimidine-2,4-diamine.

What is the SMILES notation for 5-[[4-[2-[benzyl(methyl)amino]ethoxy]phenyl]methyl]-6-methyl-2-N-pentylpyrimidine-2,4-diamine?

The canonical SMILES for 5-[[4-[2-[benzyl(methyl)amino]ethoxy]phenyl]methyl]-6-methyl-2-N-pentylpyrimidine-2,4-diamine is CCCCCNc1nc(C)c(Cc2ccc(OCCN(C)Cc3ccccc3)cc2)c(N)n1.

What is the InChIKey of 5-[[4-[2-[benzyl(methyl)amino]ethoxy]phenyl]methyl]-6-methyl-2-N-pentylpyrimidine-2,4-diamine?

The InChIKey is BLTKUPPIEJBBPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N5O/c1-4-5-9-16-29-27-30-21(2)25(26(28)31-27)19-22-12-14-24(15-13-22)33-18-17-32(3)20-23-10-7-6-8-11-23/h6-8,10-15H,4-5,9,16-20H2,1-3H3,(H3,28,29,30,31).

What are the key properties of 5-[[4-[2-[benzyl(methyl)amino]ethoxy]phenyl]methyl]-6-methyl-2-N-pentylpyrimidine-2,4-diamine?

5-[[4-[2-[benzyl(methyl)amino]ethoxy]phenyl]methyl]-6-methyl-2-N-pentylpyrimidine-2,4-diamine has a molecular weight of 447.63 g/mol, XLogP of 5.07, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-[2-[benzyl(methyl)amino]ethoxy]phenyl]methyl]-6-methyl-2-N-pentylpyrimidine-2,4-diamine is sourced from PubChem (CID 66819710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).