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

C17H18N6 — CID 112952533

IUPAC3-N-(2,3-dimethylphenyl)-5-N-(pyridin-4-ylmethyl)-1,2,4-triazine-3,5-diamine
SMILESCc1cccc(Nc2nncc(NCc3ccncc3)n2)c1C
InChIInChI=1S/C17H18N6/c1-12-4-3-5-15(13(12)2)21-17-22-16(11-20-23-17)19-10-14-6-8-18-9-7-14/h3-9,11H,10H2,1-2H3,(H2,19,21,22,23)
InChIKeyLPPMBOZKQZYWNU-UHFFFAOYSA-N
MW306.37 g/mol
LogP3.24
Rot. Bonds5

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

3-N-(2,3-dimethylphenyl)-5-N-(pyridin-4-ylmethyl)-1,2,4-triazine-3,5-diamine (PubChem CID 112952533) has the molecular formula C17H18N6 and a molecular weight of 306.37 g/mol. Its IUPAC name is 3-N-(2,3-dimethylphenyl)-5-N-(pyridin-4-ylmethyl)-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name3-N-(2,3-dimethylphenyl)-5-N-(pyridin-4-ylmethyl)-1,2,4-triazine-3,5-diamine
PubChem CID112952533
Molecular FormulaC17H18N6
Molecular Weight306.37 g/mol
Exact Mass306.16
IUPAC Name3-N-(2,3-dimethylphenyl)-5-N-(pyridin-4-ylmethyl)-1,2,4-triazine-3,5-diamine
SMILESCc1cccc(Nc2nncc(NCc3ccncc3)n2)c1C
InChIInChI=1S/C17H18N6/c1-12-4-3-5-15(13(12)2)21-17-22-16(11-20-23-17)19-10-14-6-8-18-9-7-14/h3-9,11H,10H2,1-2H3,(H2,19,21,22,23)
InChIKeyLPPMBOZKQZYWNU-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-benzyl-5-N-(2,3-dimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112947766
3-N-(2-fluorophenyl)-5-N-(pyridin-4-ylmethyl)-1,2,4-triazine-3,5-diamine
CID 112952545
3-N-(2,3-dimethylphenyl)-5-N-(2-phenylethyl)-1,2,4-triazine-3,5-diamine
CID 112952844
5-N-(1,3-benzodioxol-5-ylmethyl)-3-N-(2,3-dimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112951357
3-N-(3-chloro-2-methylphenyl)-5-N-[(4-chlorophenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112950537
5-N-(2,3-dimethylphenyl)-3-N-[(4-methoxyphenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112951223
3-N-(2,3-dimethylphenyl)-5-N-[(2-methoxyphenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112950795
3-N-(2-bromo-4-methylphenyl)-5-N-(pyridin-4-ylmethyl)-1,2,4-triazine-3,5-diamine
CID 112952596
3-N-benzyl-5-N-(pyridin-4-ylmethyl)-1,2,4-triazine-3,5-diamine
CID 112947704
5-N-[3-(dimethylamino)propyl]-3-N-(2,3-dimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112945499
3-N-(2,3-dimethylphenyl)-5-N-[2-(4-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112954371
2-N-(2,3-dimethylphenyl)-6-methyl-4-N-(pyridin-3-ylmethyl)pyrimidine-2,4-diamine
CID 112919468

Frequently Asked Questions

What is the IUPAC name of 3-N-(2,3-dimethylphenyl)-5-N-(pyridin-4-ylmethyl)-1,2,4-triazine-3,5-diamine?
The IUPAC name of 3-N-(2,3-dimethylphenyl)-5-N-(pyridin-4-ylmethyl)-1,2,4-triazine-3,5-diamine (CID 112952533) is 3-N-(2,3-dimethylphenyl)-5-N-(pyridin-4-ylmethyl)-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 3-N-(2,3-dimethylphenyl)-5-N-(pyridin-4-ylmethyl)-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 3-N-(2,3-dimethylphenyl)-5-N-(pyridin-4-ylmethyl)-1,2,4-triazine-3,5-diamine is Cc1cccc(Nc2nncc(NCc3ccncc3)n2)c1C.
What is the InChIKey of 3-N-(2,3-dimethylphenyl)-5-N-(pyridin-4-ylmethyl)-1,2,4-triazine-3,5-diamine?
The InChIKey is LPPMBOZKQZYWNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N6/c1-12-4-3-5-15(13(12)2)21-17-22-16(11-20-23-17)19-10-14-6-8-18-9-7-14/h3-9,11H,10H2,1-2H3,(H2,19,21,22,23).
What are the key properties of 3-N-(2,3-dimethylphenyl)-5-N-(pyridin-4-ylmethyl)-1,2,4-triazine-3,5-diamine?
3-N-(2,3-dimethylphenyl)-5-N-(pyridin-4-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-(2,3-dimethylphenyl)-5-N-(pyridin-4-ylmethyl)-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112952533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).