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

C23H29N7 — CID 122473367

IUPAC2-N-(3,4-dimethylphenyl)-6-[[4-(4-methylphenyl)piperazin-1-yl]methyl]-1,3,5-triazine-2,4-diamine
SMILESCc1ccc(N2CCN(Cc3nc(N)nc(Nc4ccc(C)c(C)c4)n3)CC2)cc1
InChIInChI=1S/C23H29N7/c1-16-4-8-20(9-5-16)30-12-10-29(11-13-30)15-21-26-22(24)28-23(27-21)25-19-7-6-17(2)18(3)14-19/h4-9,14H,10-13,15H2,1-3H3,(H3,24,25,26,27,28)
InChIKeyBZFYMFCKLUAOET-UHFFFAOYSA-N
MW403.53 g/mol
LogP3.44
Rot. Bonds5

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

2-N-(3,4-dimethylphenyl)-6-[[4-(4-methylphenyl)piperazin-1-yl]methyl]-1,3,5-triazine-2,4-diamine (PubChem CID 122473367) has the molecular formula C23H29N7 and a molecular weight of 403.53 g/mol. Its IUPAC name is 2-N-(3,4-dimethylphenyl)-6-[[4-(4-methylphenyl)piperazin-1-yl]methyl]-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name2-N-(3,4-dimethylphenyl)-6-[[4-(4-methylphenyl)piperazin-1-yl]methyl]-1,3,5-triazine-2,4-diamine
PubChem CID122473367
Molecular FormulaC23H29N7
Molecular Weight403.53 g/mol
Exact Mass403.25
IUPAC Name2-N-(3,4-dimethylphenyl)-6-[[4-(4-methylphenyl)piperazin-1-yl]methyl]-1,3,5-triazine-2,4-diamine
SMILESCc1ccc(N2CCN(Cc3nc(N)nc(Nc4ccc(C)c(C)c4)n3)CC2)cc1
InChIInChI=1S/C23H29N7/c1-16-4-8-20(9-5-16)30-12-10-29(11-13-30)15-21-26-22(24)28-23(27-21)25-19-7-6-17(2)18(3)14-19/h4-9,14H,10-13,15H2,1-3H3,(H3,24,25,26,27,28)
InChIKeyBZFYMFCKLUAOET-UHFFFAOYSA-N
XLogP3.44
TPSA83.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.53
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

2-N-(3-chloro-4-methylphenyl)-6-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-1,3,5-triazine-2,4-diamine
CID 666419
6-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-2-N-(4-methylphenyl)-1,3,5-triazine-2,4-diamine
CID 665945
2-N-(4-fluorophenyl)-6-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-1,3,5-triazine-2,4-diamine
CID 3163543
6-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-2-N-(3-methoxyphenyl)-1,3,5-triazine-2,4-diamine
CID 3163546
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-(2-methoxyphenyl)piperazin-1-yl]methyl]-1,3,5-triazine-2,4-diamine
CID 665892
6-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-2-N-(3-chloro-4-methylphenyl)-1,3,5-triazine-2,4-diamine
CID 665948
2-N-(4-ethylphenyl)-6-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-1,3,5-triazine-2,4-diamine
CID 7341953
2-N-[4-(4-ethylpiperazin-1-yl)phenyl]-6-methyl-1,3,5-triazine-2,4-diamine
CID 91527858
2-N-[(4-methoxyphenyl)methyl]-6-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-1,3,5-triazine-2,4-diamine
CID 66507321
6-(azepan-1-ylmethyl)-2-N-(4-fluorophenyl)-1,3,5-triazine-2,4-diamine
CID 753517
1-[[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl]piperidin-4-ol
CID 110880190

Frequently Asked Questions

What is the IUPAC name of 2-N-(3,4-dimethylphenyl)-6-[[4-(4-methylphenyl)piperazin-1-yl]methyl]-1,3,5-triazine-2,4-diamine?
The IUPAC name of 2-N-(3,4-dimethylphenyl)-6-[[4-(4-methylphenyl)piperazin-1-yl]methyl]-1,3,5-triazine-2,4-diamine (CID 122473367) is 2-N-(3,4-dimethylphenyl)-6-[[4-(4-methylphenyl)piperazin-1-yl]methyl]-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 2-N-(3,4-dimethylphenyl)-6-[[4-(4-methylphenyl)piperazin-1-yl]methyl]-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 2-N-(3,4-dimethylphenyl)-6-[[4-(4-methylphenyl)piperazin-1-yl]methyl]-1,3,5-triazine-2,4-diamine is Cc1ccc(N2CCN(Cc3nc(N)nc(Nc4ccc(C)c(C)c4)n3)CC2)cc1.
What is the InChIKey of 2-N-(3,4-dimethylphenyl)-6-[[4-(4-methylphenyl)piperazin-1-yl]methyl]-1,3,5-triazine-2,4-diamine?
The InChIKey is BZFYMFCKLUAOET-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N7/c1-16-4-8-20(9-5-16)30-12-10-29(11-13-30)15-21-26-22(24)28-23(27-21)25-19-7-6-17(2)18(3)14-19/h4-9,14H,10-13,15H2,1-3H3,(H3,24,25,26,27,28).
What are the key properties of 2-N-(3,4-dimethylphenyl)-6-[[4-(4-methylphenyl)piperazin-1-yl]methyl]-1,3,5-triazine-2,4-diamine?
2-N-(3,4-dimethylphenyl)-6-[[4-(4-methylphenyl)piperazin-1-yl]methyl]-1,3,5-triazine-2,4-diamine has a molecular weight of 403.53 g/mol, XLogP of 3.44, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(3,4-dimethylphenyl)-6-[[4-(4-methylphenyl)piperazin-1-yl]methyl]-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 122473367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).