5-N-[(4-methylphenyl)methyl]-3-N-(pyridin-2-ylmethyl)-1,2,4-triazine-3,5-diamine

C17H18N6 — CID 112948548

IUPAC5-N-[(4-methylphenyl)methyl]-3-N-(pyridin-2-ylmethyl)-1,2,4-triazine-3,5-diamine
SMILESCc1ccc(CNc2cnnc(NCc3ccccn3)n2)cc1
InChIInChI=1S/C17H18N6/c1-13-5-7-14(8-6-13)10-19-16-12-21-23-17(22-16)20-11-15-4-2-3-9-18-15/h2-9,12H,10-11H2,1H3,(H2,19,20,22,23)
InChIKeyGHKBCGSXMVCCEF-UHFFFAOYSA-N
MW306.37 g/mol
LogP2.80
Rot. Bonds6

About 5-N-[(4-methylphenyl)methyl]-3-N-(pyridin-2-ylmethyl)-1,2,4-triazine-3,5-diamine

5-N-[(4-methylphenyl)methyl]-3-N-(pyridin-2-ylmethyl)-1,2,4-triazine-3,5-diamine (PubChem CID 112948548) has the molecular formula C17H18N6 and a molecular weight of 306.37 g/mol. Its IUPAC name is 5-N-[(4-methylphenyl)methyl]-3-N-(pyridin-2-ylmethyl)-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name5-N-[(4-methylphenyl)methyl]-3-N-(pyridin-2-ylmethyl)-1,2,4-triazine-3,5-diamine
PubChem CID112948548
Molecular FormulaC17H18N6
Molecular Weight306.37 g/mol
Exact Mass306.16
IUPAC Name5-N-[(4-methylphenyl)methyl]-3-N-(pyridin-2-ylmethyl)-1,2,4-triazine-3,5-diamine
SMILESCc1ccc(CNc2cnnc(NCc3ccccn3)n2)cc1
InChIInChI=1S/C17H18N6/c1-13-5-7-14(8-6-13)10-19-16-12-21-23-17(22-16)20-11-15-4-2-3-9-18-15/h2-9,12H,10-11H2,1H3,(H2,19,20,22,23)
InChIKeyGHKBCGSXMVCCEF-UHFFFAOYSA-N
XLogP2.80
TPSA75.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.37
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-N-[(4-chlorophenyl)methyl]-3-N-(pyridin-2-ylmethyl)-1,2,4-triazine-3,5-diamine
CID 112950465
3-N-(4-methylphenyl)-5-N-(pyridin-2-ylmethyl)-1,2,4-triazine-3,5-diamine
CID 112951894
3-N-(2,5-dimethylphenyl)-5-N-(pyridin-2-ylmethyl)-1,2,4-triazine-3,5-diamine
CID 112951899
5-N-(pyridin-2-ylmethyl)-3-N-(2,4,6-trimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112951910
3-N-[2-(dimethylamino)ethyl]-5-N-(pyridin-2-ylmethyl)-1,2,4-triazine-3,5-diamine
CID 112944912
3-N-pentyl-5-N-(pyridin-2-ylmethyl)-1,2,4-triazine-3,5-diamine
CID 112951881
3-N-(2-bromo-4-methylphenyl)-5-N-(pyridin-2-ylmethyl)-1,2,4-triazine-3,5-diamine
CID 112951966
2-N-[(4-methylphenyl)methyl]-6-phenyl-4-N-(pyridin-2-ylmethyl)pyrimidine-2,4-diamine
CID 112936942
3-N-[(2-chlorophenyl)methyl]-5-N-[(4-methylphenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112948542
5-N-(3-phenylpropyl)-3-N-(pyridin-2-ylmethyl)-1,2,4-triazine-3,5-diamine
CID 112952032
3-N-(2-bromophenyl)-5-N-[(4-methylphenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112948672
4-N-benzyl-6-methyl-2-N-(pyridin-2-ylmethyl)pyrimidine-2,4-diamine
CID 112915471

Frequently Asked Questions

What is the IUPAC name of 5-N-[(4-methylphenyl)methyl]-3-N-(pyridin-2-ylmethyl)-1,2,4-triazine-3,5-diamine?
The IUPAC name of 5-N-[(4-methylphenyl)methyl]-3-N-(pyridin-2-ylmethyl)-1,2,4-triazine-3,5-diamine (CID 112948548) is 5-N-[(4-methylphenyl)methyl]-3-N-(pyridin-2-ylmethyl)-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 5-N-[(4-methylphenyl)methyl]-3-N-(pyridin-2-ylmethyl)-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 5-N-[(4-methylphenyl)methyl]-3-N-(pyridin-2-ylmethyl)-1,2,4-triazine-3,5-diamine is Cc1ccc(CNc2cnnc(NCc3ccccn3)n2)cc1.
What is the InChIKey of 5-N-[(4-methylphenyl)methyl]-3-N-(pyridin-2-ylmethyl)-1,2,4-triazine-3,5-diamine?
The InChIKey is GHKBCGSXMVCCEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N6/c1-13-5-7-14(8-6-13)10-19-16-12-21-23-17(22-16)20-11-15-4-2-3-9-18-15/h2-9,12H,10-11H2,1H3,(H2,19,20,22,23).
What are the key properties of 5-N-[(4-methylphenyl)methyl]-3-N-(pyridin-2-ylmethyl)-1,2,4-triazine-3,5-diamine?
5-N-[(4-methylphenyl)methyl]-3-N-(pyridin-2-ylmethyl)-1,2,4-triazine-3,5-diamine has a molecular weight of 306.37 g/mol, XLogP of 2.80, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-[(4-methylphenyl)methyl]-3-N-(pyridin-2-ylmethyl)-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112948548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).