4-N-[(3-methoxyphenyl)methyl]-2-N-[(5-methylpyrazin-2-yl)methyl]-6-piperazin-1-yl-1,3,5-triazine-2,4-diamine

C21H27N9O — CID 134107744

About 4-N-[(3-methoxyphenyl)methyl]-2-N-[(5-methylpyrazin-2-yl)methyl]-6-piperazin-1-yl-1,3,5-triazine-2,4-diamine

4-N-[(3-methoxyphenyl)methyl]-2-N-[(5-methylpyrazin-2-yl)methyl]-6-piperazin-1-yl-1,3,5-triazine-2,4-diamine (PubChem CID 134107744) has the molecular formula C21H27N9O and a molecular weight of 421.51 g/mol. Its IUPAC name is 4-N-[(3-methoxyphenyl)methyl]-2-N-[(5-methylpyrazin-2-yl)methyl]-6-piperazin-1-yl-1,3,5-triazine-2,4-diamine.

Molecular Properties

• Compound Name: 4-N-[(3-methoxyphenyl)methyl]-2-N-[(5-methylpyrazin-2-yl)methyl]-6-piperazin-1-yl-1,3,5-triazine-2,4-diamine
• PubChem CID: 134107744
• Molecular Formula: C21H27N9O
• Molecular Weight: 421.51 g/mol
• Exact Mass: 421.23
• IUPAC Name: 4-N-[(3-methoxyphenyl)methyl]-2-N-[(5-methylpyrazin-2-yl)methyl]-6-piperazin-1-yl-1,3,5-triazine-2,4-diamine
• SMILES: COc1cccc(CNc2nc(NCc3cnc(C)cn3)nc(N3CCNCC3)n2)c1
• InChI: InChI=1S/C21H27N9O/c1-15-11-24-17(13-23-15)14-26-20-27-19(25-12-16-4-3-5-18(10-16)31-2)28-21(29-20)30-8-6-22-7-9-30/h3-5,10-11,13,22H,6-9,12,14H2,1-2H3,(H2,25,26,27,28,29)
• InChIKey: LUBBCZBASPOFRT-UHFFFAOYSA-N
• XLogP: 1.61
• TPSA: 113.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	421.51
LogP ≤ 5	1.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-N-[(3-methoxyphenyl)methyl]-2-N-[(5-methylpyrazin-2-yl)methyl]-6-piperazin-1-yl-1,3,5-triazine-2,4-diamine?

The IUPAC name of 4-N-[(3-methoxyphenyl)methyl]-2-N-[(5-methylpyrazin-2-yl)methyl]-6-piperazin-1-yl-1,3,5-triazine-2,4-diamine (CID 134107744) is 4-N-[(3-methoxyphenyl)methyl]-2-N-[(5-methylpyrazin-2-yl)methyl]-6-piperazin-1-yl-1,3,5-triazine-2,4-diamine.

What is the SMILES notation for 4-N-[(3-methoxyphenyl)methyl]-2-N-[(5-methylpyrazin-2-yl)methyl]-6-piperazin-1-yl-1,3,5-triazine-2,4-diamine?

The canonical SMILES for 4-N-[(3-methoxyphenyl)methyl]-2-N-[(5-methylpyrazin-2-yl)methyl]-6-piperazin-1-yl-1,3,5-triazine-2,4-diamine is COc1cccc(CNc2nc(NCc3cnc(C)cn3)nc(N3CCNCC3)n2)c1.

What is the InChIKey of 4-N-[(3-methoxyphenyl)methyl]-2-N-[(5-methylpyrazin-2-yl)methyl]-6-piperazin-1-yl-1,3,5-triazine-2,4-diamine?

The InChIKey is LUBBCZBASPOFRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N9O/c1-15-11-24-17(13-23-15)14-26-20-27-19(25-12-16-4-3-5-18(10-16)31-2)28-21(29-20)30-8-6-22-7-9-30/h3-5,10-11,13,22H,6-9,12,14H2,1-2H3,(H2,25,26,27,28,29).

What are the key properties of 4-N-[(3-methoxyphenyl)methyl]-2-N-[(5-methylpyrazin-2-yl)methyl]-6-piperazin-1-yl-1,3,5-triazine-2,4-diamine?

4-N-[(3-methoxyphenyl)methyl]-2-N-[(5-methylpyrazin-2-yl)methyl]-6-piperazin-1-yl-1,3,5-triazine-2,4-diamine has a molecular weight of 421.51 g/mol, XLogP of 1.61, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-[(3-methoxyphenyl)methyl]-2-N-[(5-methylpyrazin-2-yl)methyl]-6-piperazin-1-yl-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 134107744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).