2-N-(3-methylphenyl)-6-[(4-phenylpiperazin-1-ium-1-yl)methyl]-1,3,5-triazine-2,4-diamine

C21H26N7+ — CID 6987526

IUPAC2-N-(3-methylphenyl)-6-[(4-phenylpiperazin-1-ium-1-yl)methyl]-1,3,5-triazine-2,4-diamine
SMILESCc1cccc(Nc2nc(N)nc(C[NH+]3CCN(c4ccccc4)CC3)n2)c1
InChIInChI=1S/C21H25N7/c1-16-6-5-7-17(14-16)23-21-25-19(24-20(22)26-21)15-27-10-12-28(13-11-27)18-8-3-2-4-9-18/h2-9,14H,10-13,15H2,1H3,(H3,22,23,24,25,26)/p+1
InChIKeyKXHRNPWEMBOHEF-UHFFFAOYSA-O
MW376.49 g/mol
LogP1.41
Rot. Bonds5

About 2-N-(3-methylphenyl)-6-[(4-phenylpiperazin-1-ium-1-yl)methyl]-1,3,5-triazine-2,4-diamine

2-N-(3-methylphenyl)-6-[(4-phenylpiperazin-1-ium-1-yl)methyl]-1,3,5-triazine-2,4-diamine (PubChem CID 6987526) has the molecular formula C21H26N7+ and a molecular weight of 376.49 g/mol. Its IUPAC name is 2-N-(3-methylphenyl)-6-[(4-phenylpiperazin-1-ium-1-yl)methyl]-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name2-N-(3-methylphenyl)-6-[(4-phenylpiperazin-1-ium-1-yl)methyl]-1,3,5-triazine-2,4-diamine
PubChem CID6987526
Molecular FormulaC21H26N7+
Molecular Weight376.49 g/mol
Exact Mass376.22
IUPAC Name2-N-(3-methylphenyl)-6-[(4-phenylpiperazin-1-ium-1-yl)methyl]-1,3,5-triazine-2,4-diamine
SMILESCc1cccc(Nc2nc(N)nc(C[NH+]3CCN(c4ccccc4)CC3)n2)c1
InChIInChI=1S/C21H25N7/c1-16-6-5-7-17(14-16)23-21-25-19(24-20(22)26-21)15-27-10-12-28(13-11-27)18-8-3-2-4-9-18/h2-9,14H,10-13,15H2,1H3,(H3,22,23,24,25,26)/p+1
InChIKeyKXHRNPWEMBOHEF-UHFFFAOYSA-O
XLogP1.41
TPSA84.40 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.49
LogP ≤ 51.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-N-(3-methylphenyl)-6-[(4-phenylpiperazin-1-ium-1-yl)methyl]-1,3,5-triazine-2,4-diamine?
The IUPAC name of 2-N-(3-methylphenyl)-6-[(4-phenylpiperazin-1-ium-1-yl)methyl]-1,3,5-triazine-2,4-diamine (CID 6987526) is 2-N-(3-methylphenyl)-6-[(4-phenylpiperazin-1-ium-1-yl)methyl]-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 2-N-(3-methylphenyl)-6-[(4-phenylpiperazin-1-ium-1-yl)methyl]-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 2-N-(3-methylphenyl)-6-[(4-phenylpiperazin-1-ium-1-yl)methyl]-1,3,5-triazine-2,4-diamine is Cc1cccc(Nc2nc(N)nc(C[NH+]3CCN(c4ccccc4)CC3)n2)c1.
What is the InChIKey of 2-N-(3-methylphenyl)-6-[(4-phenylpiperazin-1-ium-1-yl)methyl]-1,3,5-triazine-2,4-diamine?
The InChIKey is KXHRNPWEMBOHEF-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H25N7/c1-16-6-5-7-17(14-16)23-21-25-19(24-20(22)26-21)15-27-10-12-28(13-11-27)18-8-3-2-4-9-18/h2-9,14H,10-13,15H2,1H3,(H3,22,23,24,25,26)/p+1.
What are the key properties of 2-N-(3-methylphenyl)-6-[(4-phenylpiperazin-1-ium-1-yl)methyl]-1,3,5-triazine-2,4-diamine?
2-N-(3-methylphenyl)-6-[(4-phenylpiperazin-1-ium-1-yl)methyl]-1,3,5-triazine-2,4-diamine has a molecular weight of 376.49 g/mol, XLogP of 1.41, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(3-methylphenyl)-6-[(4-phenylpiperazin-1-ium-1-yl)methyl]-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 6987526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).