6-(azepan-1-ylmethyl)-2-N-(2,4-dimethylphenyl)-1,3,5-triazine-2,4-diamine

C18H26N6 — CID 900591

IUPAC6-(azepan-1-ylmethyl)-2-N-(2,4-dimethylphenyl)-1,3,5-triazine-2,4-diamine
SMILESCc1ccc(Nc2nc(N)nc(CN3CCCCCC3)n2)c(C)c1
InChIInChI=1S/C18H26N6/c1-13-7-8-15(14(2)11-13)20-18-22-16(21-17(19)23-18)12-24-9-5-3-4-6-10-24/h7-8,11H,3-6,9-10,12H2,1-2H3,(H3,19,20,21,22,23)
InChIKeyXHOVLENLNHKFLW-UHFFFAOYSA-N
MW326.45 g/mol
LogP3.19
Rot. Bonds4

About 6-(azepan-1-ylmethyl)-2-N-(2,4-dimethylphenyl)-1,3,5-triazine-2,4-diamine

6-(azepan-1-ylmethyl)-2-N-(2,4-dimethylphenyl)-1,3,5-triazine-2,4-diamine (PubChem CID 900591) has the molecular formula C18H26N6 and a molecular weight of 326.45 g/mol. Its IUPAC name is 6-(azepan-1-ylmethyl)-2-N-(2,4-dimethylphenyl)-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name6-(azepan-1-ylmethyl)-2-N-(2,4-dimethylphenyl)-1,3,5-triazine-2,4-diamine
PubChem CID900591
Molecular FormulaC18H26N6
Molecular Weight326.45 g/mol
Exact Mass326.22
IUPAC Name6-(azepan-1-ylmethyl)-2-N-(2,4-dimethylphenyl)-1,3,5-triazine-2,4-diamine
SMILESCc1ccc(Nc2nc(N)nc(CN3CCCCCC3)n2)c(C)c1
InChIInChI=1S/C18H26N6/c1-13-7-8-15(14(2)11-13)20-18-22-16(21-17(19)23-18)12-24-9-5-3-4-6-10-24/h7-8,11H,3-6,9-10,12H2,1-2H3,(H3,19,20,21,22,23)
InChIKeyXHOVLENLNHKFLW-UHFFFAOYSA-N
XLogP3.19
TPSA79.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.45
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

6-(chloromethyl)-N-(2,4-dimethylphenyl)-1,3,5-triazine-2,4-diamine
CID 3725036
2-N-(4-methylphenyl)-6-[(4-methylpiperazin-1-yl)methyl]-1,3,5-triazine-2,4-diamine
CID 666466
2-N-(cyclopropylmethyl)-6-methyl-2-N-propyl-4-N-(2,4,6-trimethylphenyl)-1,3,5-triazine-2,4-diamine
CID 9797993
N2-(3,4-Dimethylphenyl)-6-((4-(p-tolyl)piperazin-1-yl)methyl)-1,3,5-triazine-2,4-diamine
CID 122473367
6-{[4-(2-fluorophenyl)piperazin-1-yl]methyl}-N-(4-methylphenyl)-1,3,5-triazine-2,4-diamine
CID 666042
6-{[4-(4-fluorophenyl)piperazin-1-yl]methyl}-N-(3-methylphenyl)-1,3,5-triazine-2,4-diamine
CID 666635
N-(3-methylphenyl)-6-[(4-methylpiperazin-1-yl)methyl]-1,3,5-triazine-2,4-diamine
CID 667134
6-(azepan-1-ylmethyl)-N-(4-fluorophenyl)-1,3,5-triazine-2,4-diamine
CID 753517
6-[(4-benzylpiperazin-1-yl)methyl]-N-phenyl-1,3,5-triazine-2,4-diamine
CID 1833874
6-[[(2-chlorophenyl)methyl-methylamino]methyl]-N2-(2-methylphenyl)-1,3,5-triazine-2,4-diamine
CID 2443410
2-[[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl-methylamino]-N-(2-ethylphenyl)acetamide
CID 2557692
6-[[bis(prop-2-enyl)amino]methyl]-2-N-(2-methylphenyl)-1,3,5-triazine-2,4-diamine
CID 2574483

Frequently Asked Questions

What is the IUPAC name of 6-(azepan-1-ylmethyl)-2-N-(2,4-dimethylphenyl)-1,3,5-triazine-2,4-diamine?
The IUPAC name of 6-(azepan-1-ylmethyl)-2-N-(2,4-dimethylphenyl)-1,3,5-triazine-2,4-diamine (CID 900591) is 6-(azepan-1-ylmethyl)-2-N-(2,4-dimethylphenyl)-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 6-(azepan-1-ylmethyl)-2-N-(2,4-dimethylphenyl)-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 6-(azepan-1-ylmethyl)-2-N-(2,4-dimethylphenyl)-1,3,5-triazine-2,4-diamine is Cc1ccc(Nc2nc(N)nc(CN3CCCCCC3)n2)c(C)c1.
What is the InChIKey of 6-(azepan-1-ylmethyl)-2-N-(2,4-dimethylphenyl)-1,3,5-triazine-2,4-diamine?
The InChIKey is XHOVLENLNHKFLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N6/c1-13-7-8-15(14(2)11-13)20-18-22-16(21-17(19)23-18)12-24-9-5-3-4-6-10-24/h7-8,11H,3-6,9-10,12H2,1-2H3,(H3,19,20,21,22,23).
What are the key properties of 6-(azepan-1-ylmethyl)-2-N-(2,4-dimethylphenyl)-1,3,5-triazine-2,4-diamine?
6-(azepan-1-ylmethyl)-2-N-(2,4-dimethylphenyl)-1,3,5-triazine-2,4-diamine has a molecular weight of 326.45 g/mol, XLogP of 3.19, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(azepan-1-ylmethyl)-2-N-(2,4-dimethylphenyl)-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 900591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).