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

C22H27N7O — CID 3162730

IUPAC6-[(4-benzylpiperazin-1-yl)methyl]-2-N-(3-methoxyphenyl)-1,3,5-triazine-2,4-diamine
SMILESCOc1cccc(Nc2nc(N)nc(CN3CCN(Cc4ccccc4)CC3)n2)c1
InChIInChI=1S/C22H27N7O/c1-30-19-9-5-8-18(14-19)24-22-26-20(25-21(23)27-22)16-29-12-10-28(11-13-29)15-17-6-3-2-4-7-17/h2-9,14H,10-13,15-16H2,1H3,(H3,23,24,25,26,27)
InChIKeyMGGYCWLAWSNWOF-UHFFFAOYSA-N
MW405.51 g/mol
LogP2.52
Rot. Bonds7

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

6-[(4-benzylpiperazin-1-yl)methyl]-2-N-(3-methoxyphenyl)-1,3,5-triazine-2,4-diamine (PubChem CID 3162730) has the molecular formula C22H27N7O and a molecular weight of 405.51 g/mol. Its IUPAC name is 6-[(4-benzylpiperazin-1-yl)methyl]-2-N-(3-methoxyphenyl)-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name6-[(4-benzylpiperazin-1-yl)methyl]-2-N-(3-methoxyphenyl)-1,3,5-triazine-2,4-diamine
PubChem CID3162730
Molecular FormulaC22H27N7O
Molecular Weight405.51 g/mol
Exact Mass405.23
IUPAC Name6-[(4-benzylpiperazin-1-yl)methyl]-2-N-(3-methoxyphenyl)-1,3,5-triazine-2,4-diamine
SMILESCOc1cccc(Nc2nc(N)nc(CN3CCN(Cc4ccccc4)CC3)n2)c1
InChIInChI=1S/C22H27N7O/c1-30-19-9-5-8-18(14-19)24-22-26-20(25-21(23)27-22)16-29-12-10-28(11-13-29)15-17-6-3-2-4-7-17/h2-9,14H,10-13,15-16H2,1H3,(H3,23,24,25,26,27)
InChIKeyMGGYCWLAWSNWOF-UHFFFAOYSA-N
XLogP2.52
TPSA92.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.51
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 6-[(4-benzylpiperazin-1-yl)methyl]-2-N-(3-methoxyphenyl)-1,3,5-triazine-2,4-diamine with MolForge

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Related Compounds

6-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-2-N-(3-methoxyphenyl)-1,3,5-triazine-2,4-diamine
CID 3163546
2-N-(4-ethylphenyl)-6-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-1,3,5-triazine-2,4-diamine
CID 7341953
6-(4-benzylpiperazin-1-yl)-2-N-(3-methoxyphenyl)-5-nitropyrimidine-2,4-diamine
CID 3827949
2-N-(3-methylphenyl)-6-[(4-methylpiperazin-1-yl)methyl]-1,3,5-triazine-2,4-diamine
CID 667134
2-N-(3-chloro-4-methylphenyl)-6-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-1,3,5-triazine-2,4-diamine
CID 666419
2-N-(3-chloro-4-methylphenyl)-6-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1,3,5-triazine-2,4-diamine
CID 665892
6-[[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]methyl]-2-N-(4-fluorophenyl)-1,3,5-triazine-2,4-diamine
CID 55432683
2-N-(4-fluorophenyl)-6-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-1,3,5-triazine-2,4-diamine
CID 3163543
6-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-2-N-(4-methylphenyl)-1,3,5-triazine-2,4-diamine
CID 665945
2-(4-benzylpiperazin-1-yl)-6-N-(3-methoxyphenyl)-4-N,4-N-dimethylpyrimidine-4,6-diamine
CID 58863836
6-chloro-2-N-(3-methoxyphenyl)-1,3,5-triazine-2,4-diamine
CID 80762521
2-N-benzyl-6-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1,3,5-triazine-2,4-diamine
CID 66507121

Frequently Asked Questions

What is the IUPAC name of 6-[(4-benzylpiperazin-1-yl)methyl]-2-N-(3-methoxyphenyl)-1,3,5-triazine-2,4-diamine?
The IUPAC name of 6-[(4-benzylpiperazin-1-yl)methyl]-2-N-(3-methoxyphenyl)-1,3,5-triazine-2,4-diamine (CID 3162730) is 6-[(4-benzylpiperazin-1-yl)methyl]-2-N-(3-methoxyphenyl)-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 6-[(4-benzylpiperazin-1-yl)methyl]-2-N-(3-methoxyphenyl)-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 6-[(4-benzylpiperazin-1-yl)methyl]-2-N-(3-methoxyphenyl)-1,3,5-triazine-2,4-diamine is COc1cccc(Nc2nc(N)nc(CN3CCN(Cc4ccccc4)CC3)n2)c1.
What is the InChIKey of 6-[(4-benzylpiperazin-1-yl)methyl]-2-N-(3-methoxyphenyl)-1,3,5-triazine-2,4-diamine?
The InChIKey is MGGYCWLAWSNWOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N7O/c1-30-19-9-5-8-18(14-19)24-22-26-20(25-21(23)27-22)16-29-12-10-28(11-13-29)15-17-6-3-2-4-7-17/h2-9,14H,10-13,15-16H2,1H3,(H3,23,24,25,26,27).
What are the key properties of 6-[(4-benzylpiperazin-1-yl)methyl]-2-N-(3-methoxyphenyl)-1,3,5-triazine-2,4-diamine?
6-[(4-benzylpiperazin-1-yl)methyl]-2-N-(3-methoxyphenyl)-1,3,5-triazine-2,4-diamine has a molecular weight of 405.51 g/mol, XLogP of 2.52, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-benzylpiperazin-1-yl)methyl]-2-N-(3-methoxyphenyl)-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 3162730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).