5-N-(2,3-dimethylphenyl)-3-N-[(4-methoxyphenyl)methyl]-1,2,4-triazine-3,5-diamine

C19H21N5O — CID 112951223

IUPAC5-N-(2,3-dimethylphenyl)-3-N-[(4-methoxyphenyl)methyl]-1,2,4-triazine-3,5-diamine
SMILESCOc1ccc(CNc2nncc(Nc3cccc(C)c3C)n2)cc1
InChIInChI=1S/C19H21N5O/c1-13-5-4-6-17(14(13)2)22-18-12-21-24-19(23-18)20-11-15-7-9-16(25-3)10-8-15/h4-10,12H,11H2,1-3H3,(H2,20,22,23,24)
InChIKeyYZFYLCRXIIFFBU-UHFFFAOYSA-N
MW335.41 g/mol
LogP3.85
Rot. Bonds6

About 5-N-(2,3-dimethylphenyl)-3-N-[(4-methoxyphenyl)methyl]-1,2,4-triazine-3,5-diamine

5-N-(2,3-dimethylphenyl)-3-N-[(4-methoxyphenyl)methyl]-1,2,4-triazine-3,5-diamine (PubChem CID 112951223) has the molecular formula C19H21N5O and a molecular weight of 335.41 g/mol. Its IUPAC name is 5-N-(2,3-dimethylphenyl)-3-N-[(4-methoxyphenyl)methyl]-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name5-N-(2,3-dimethylphenyl)-3-N-[(4-methoxyphenyl)methyl]-1,2,4-triazine-3,5-diamine
PubChem CID112951223
Molecular FormulaC19H21N5O
Molecular Weight335.41 g/mol
Exact Mass335.17
IUPAC Name5-N-(2,3-dimethylphenyl)-3-N-[(4-methoxyphenyl)methyl]-1,2,4-triazine-3,5-diamine
SMILESCOc1ccc(CNc2nncc(Nc3cccc(C)c3C)n2)cc1
InChIInChI=1S/C19H21N5O/c1-13-5-4-6-17(14(13)2)22-18-12-21-24-19(23-18)20-11-15-7-9-16(25-3)10-8-15/h4-10,12H,11H2,1-3H3,(H2,20,22,23,24)
InChIKeyYZFYLCRXIIFFBU-UHFFFAOYSA-N
XLogP3.85
TPSA71.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.41
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-N-[(4-methoxyphenyl)methyl]-5-N-(2-methylphenyl)-1,2,4-triazine-3,5-diamine
CID 112951212
5-N-(2,3-dimethylphenyl)-3-N-[2-(4-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112954480
3-N-benzyl-5-N-(2,3-dimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112947766
5-N-(2,3-dimethylphenyl)-3-N-(4-methoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112963838
3-N-(2,3-dimethylphenyl)-5-N-[2-(4-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112954371
4-N-(2,3-dimethylphenyl)-2-N-[(4-methoxyphenyl)methyl]-6-methylpyrimidine-2,4-diamine
CID 112918596
5-N-(5-chloro-2-methylphenyl)-3-N-[(4-methoxyphenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112951241
5-N-(2,4-dimethoxyphenyl)-3-N-(2,3-dimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112963928
5-N-(2,3-dimethylphenyl)-3-N-(2-phenylethyl)-1,2,4-triazine-3,5-diamine
CID 112952997
3-N-(2,3-dimethylphenyl)-5-N-(pyridin-4-ylmethyl)-1,2,4-triazine-3,5-diamine
CID 112952533
5-N-(2,4-dimethoxyphenyl)-3-N-[(4-methylphenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112948814
5-N-[2,6-di(propan-2-yl)phenyl]-3-N-[(4-methoxyphenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112951283

Frequently Asked Questions

What is the IUPAC name of 5-N-(2,3-dimethylphenyl)-3-N-[(4-methoxyphenyl)methyl]-1,2,4-triazine-3,5-diamine?
The IUPAC name of 5-N-(2,3-dimethylphenyl)-3-N-[(4-methoxyphenyl)methyl]-1,2,4-triazine-3,5-diamine (CID 112951223) is 5-N-(2,3-dimethylphenyl)-3-N-[(4-methoxyphenyl)methyl]-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 5-N-(2,3-dimethylphenyl)-3-N-[(4-methoxyphenyl)methyl]-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 5-N-(2,3-dimethylphenyl)-3-N-[(4-methoxyphenyl)methyl]-1,2,4-triazine-3,5-diamine is COc1ccc(CNc2nncc(Nc3cccc(C)c3C)n2)cc1.
What is the InChIKey of 5-N-(2,3-dimethylphenyl)-3-N-[(4-methoxyphenyl)methyl]-1,2,4-triazine-3,5-diamine?
The InChIKey is YZFYLCRXIIFFBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O/c1-13-5-4-6-17(14(13)2)22-18-12-21-24-19(23-18)20-11-15-7-9-16(25-3)10-8-15/h4-10,12H,11H2,1-3H3,(H2,20,22,23,24).
What are the key properties of 5-N-(2,3-dimethylphenyl)-3-N-[(4-methoxyphenyl)methyl]-1,2,4-triazine-3,5-diamine?
5-N-(2,3-dimethylphenyl)-3-N-[(4-methoxyphenyl)methyl]-1,2,4-triazine-3,5-diamine has a molecular weight of 335.41 g/mol, XLogP of 3.85, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-(2,3-dimethylphenyl)-3-N-[(4-methoxyphenyl)methyl]-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112951223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).