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

C17H18N6 — CID 112951899

IUPAC3-N-(2,5-dimethylphenyl)-5-N-(pyridin-2-ylmethyl)-1,2,4-triazine-3,5-diamine
SMILESCc1ccc(C)c(Nc2nncc(NCc3ccccn3)n2)c1
InChIInChI=1S/C17H18N6/c1-12-6-7-13(2)15(9-12)21-17-22-16(11-20-23-17)19-10-14-5-3-4-8-18-14/h3-9,11H,10H2,1-2H3,(H2,19,21,22,23)
InChIKeyXXTXMECCJDWVMG-UHFFFAOYSA-N
MW306.37 g/mol
LogP3.24
Rot. Bonds5

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

3-N-(2,5-dimethylphenyl)-5-N-(pyridin-2-ylmethyl)-1,2,4-triazine-3,5-diamine (PubChem CID 112951899) has the molecular formula C17H18N6 and a molecular weight of 306.37 g/mol. Its IUPAC name is 3-N-(2,5-dimethylphenyl)-5-N-(pyridin-2-ylmethyl)-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name3-N-(2,5-dimethylphenyl)-5-N-(pyridin-2-ylmethyl)-1,2,4-triazine-3,5-diamine
PubChem CID112951899
Molecular FormulaC17H18N6
Molecular Weight306.37 g/mol
Exact Mass306.16
IUPAC Name3-N-(2,5-dimethylphenyl)-5-N-(pyridin-2-ylmethyl)-1,2,4-triazine-3,5-diamine
SMILESCc1ccc(C)c(Nc2nncc(NCc3ccccn3)n2)c1
InChIInChI=1S/C17H18N6/c1-12-6-7-13(2)15(9-12)21-17-22-16(11-20-23-17)19-10-14-5-3-4-8-18-14/h3-9,11H,10H2,1-2H3,(H2,19,21,22,23)
InChIKeyXXTXMECCJDWVMG-UHFFFAOYSA-N
XLogP3.24
TPSA75.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.37
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-N-(2-bromo-4-methylphenyl)-5-N-(pyridin-2-ylmethyl)-1,2,4-triazine-3,5-diamine
CID 112951966
5-N-(pyridin-2-ylmethyl)-3-N-(2,4,6-trimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112951910
2-N-(2,5-dimethylphenyl)-6-methyl-4-N-(pyridin-2-ylmethyl)pyrimidine-2,4-diamine
CID 112919151
3-N-(4-methylphenyl)-5-N-(pyridin-2-ylmethyl)-1,2,4-triazine-3,5-diamine
CID 112951894
2-N-(2,5-dimethylphenyl)-6-phenyl-4-N-(pyridin-2-ylmethyl)pyrimidine-2,4-diamine
CID 112937128
5-N-[(4-methylphenyl)methyl]-3-N-(pyridin-2-ylmethyl)-1,2,4-triazine-3,5-diamine
CID 112948548
3-N-pentyl-5-N-(pyridin-2-ylmethyl)-1,2,4-triazine-3,5-diamine
CID 112951881
3-N-[2-(dimethylamino)ethyl]-5-N-(pyridin-2-ylmethyl)-1,2,4-triazine-3,5-diamine
CID 112944912
5-N-benzyl-3-N-(2,4-dimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112947589
3-N-(2,5-dimethylphenyl)-5-N-quinolin-8-yl-1,2,4-triazine-3,5-diamine
CID 112963276
5-N-(2-tert-butylphenyl)-3-N-(2,5-dimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112963223
3-N-(2,5-dimethylphenyl)-5-N-(3,5-dimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112963213

Frequently Asked Questions

What is the IUPAC name of 3-N-(2,5-dimethylphenyl)-5-N-(pyridin-2-ylmethyl)-1,2,4-triazine-3,5-diamine?
The IUPAC name of 3-N-(2,5-dimethylphenyl)-5-N-(pyridin-2-ylmethyl)-1,2,4-triazine-3,5-diamine (CID 112951899) is 3-N-(2,5-dimethylphenyl)-5-N-(pyridin-2-ylmethyl)-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 3-N-(2,5-dimethylphenyl)-5-N-(pyridin-2-ylmethyl)-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 3-N-(2,5-dimethylphenyl)-5-N-(pyridin-2-ylmethyl)-1,2,4-triazine-3,5-diamine is Cc1ccc(C)c(Nc2nncc(NCc3ccccn3)n2)c1.
What is the InChIKey of 3-N-(2,5-dimethylphenyl)-5-N-(pyridin-2-ylmethyl)-1,2,4-triazine-3,5-diamine?
The InChIKey is XXTXMECCJDWVMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N6/c1-12-6-7-13(2)15(9-12)21-17-22-16(11-20-23-17)19-10-14-5-3-4-8-18-14/h3-9,11H,10H2,1-2H3,(H2,19,21,22,23).
What are the key properties of 3-N-(2,5-dimethylphenyl)-5-N-(pyridin-2-ylmethyl)-1,2,4-triazine-3,5-diamine?
3-N-(2,5-dimethylphenyl)-5-N-(pyridin-2-ylmethyl)-1,2,4-triazine-3,5-diamine has a molecular weight of 306.37 g/mol, XLogP of 3.24, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(2,5-dimethylphenyl)-5-N-(pyridin-2-ylmethyl)-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112951899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).