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

C17H18N6O2 — CID 112952411

IUPAC5-N-(2,5-dimethoxyphenyl)-3-N-(pyridin-3-ylmethyl)-1,2,4-triazine-3,5-diamine
SMILESCOc1ccc(OC)c(Nc2cnnc(NCc3cccnc3)n2)c1
InChIInChI=1S/C17H18N6O2/c1-24-13-5-6-15(25-2)14(8-13)21-16-11-20-23-17(22-16)19-10-12-4-3-7-18-9-12/h3-9,11H,10H2,1-2H3,(H2,19,21,22,23)
InChIKeyCLGQDWRQORLWFP-UHFFFAOYSA-N
MW338.37 g/mol
LogP2.64
Rot. Bonds7

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

5-N-(2,5-dimethoxyphenyl)-3-N-(pyridin-3-ylmethyl)-1,2,4-triazine-3,5-diamine (PubChem CID 112952411) has the molecular formula C17H18N6O2 and a molecular weight of 338.37 g/mol. Its IUPAC name is 5-N-(2,5-dimethoxyphenyl)-3-N-(pyridin-3-ylmethyl)-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name5-N-(2,5-dimethoxyphenyl)-3-N-(pyridin-3-ylmethyl)-1,2,4-triazine-3,5-diamine
PubChem CID112952411
Molecular FormulaC17H18N6O2
Molecular Weight338.37 g/mol
Exact Mass338.15
IUPAC Name5-N-(2,5-dimethoxyphenyl)-3-N-(pyridin-3-ylmethyl)-1,2,4-triazine-3,5-diamine
SMILESCOc1ccc(OC)c(Nc2cnnc(NCc3cccnc3)n2)c1
InChIInChI=1S/C17H18N6O2/c1-24-13-5-6-15(25-2)14(8-13)21-16-11-20-23-17(22-16)19-10-12-4-3-7-18-9-12/h3-9,11H,10H2,1-2H3,(H2,19,21,22,23)
InChIKeyCLGQDWRQORLWFP-UHFFFAOYSA-N
XLogP2.64
TPSA94.08 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.37
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 5-N-(2,5-dimethoxyphenyl)-3-N-(pyridin-3-ylmethyl)-1,2,4-triazine-3,5-diamine with MolForge

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Related Compounds

5-N-[(4-methoxyphenyl)methyl]-3-N-(pyridin-3-ylmethyl)-1,2,4-triazine-3,5-diamine
CID 112951026
3-N-(3-methoxyphenyl)-5-N-(pyridin-3-ylmethyl)-1,2,4-triazine-3,5-diamine
CID 112952247
5-N-(5-chloro-2-methoxyphenyl)-3-N-[(4-methoxyphenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112951247
5-N-(2,5-dimethoxyphenyl)-3-N-(3-methoxypropyl)-1,2,4-triazine-3,5-diamine
CID 112943970
5-N-(2,5-dimethoxyphenyl)-3-N-[2-(4-methoxyphenoxy)ethyl]-1,2,4-triazine-3,5-diamine
CID 112958784
3-N-tert-butyl-5-N-(2,5-dimethoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112959071
5-N-(pyridin-3-ylmethyl)-3-N-(3,4,5-trimethoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112952291
3-N-(4-chloro-2-methoxy-5-methylphenyl)-5-N-(pyridin-3-ylmethyl)-1,2,4-triazine-3,5-diamine
CID 112952303
5-N-(2,5-dimethoxyphenyl)-3-N-(4-ethoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112967620
5-N-(2,4-dimethoxyphenyl)-3-N-[(4-methylphenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112948814
3-N-[(3,4-dimethoxyphenyl)methyl]-5-N-(4-methoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112956434
3-N-cyclopropyl-5-N-(2,5-dimethoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112939419

Frequently Asked Questions

What is the IUPAC name of 5-N-(2,5-dimethoxyphenyl)-3-N-(pyridin-3-ylmethyl)-1,2,4-triazine-3,5-diamine?
The IUPAC name of 5-N-(2,5-dimethoxyphenyl)-3-N-(pyridin-3-ylmethyl)-1,2,4-triazine-3,5-diamine (CID 112952411) is 5-N-(2,5-dimethoxyphenyl)-3-N-(pyridin-3-ylmethyl)-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 5-N-(2,5-dimethoxyphenyl)-3-N-(pyridin-3-ylmethyl)-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 5-N-(2,5-dimethoxyphenyl)-3-N-(pyridin-3-ylmethyl)-1,2,4-triazine-3,5-diamine is COc1ccc(OC)c(Nc2cnnc(NCc3cccnc3)n2)c1.
What is the InChIKey of 5-N-(2,5-dimethoxyphenyl)-3-N-(pyridin-3-ylmethyl)-1,2,4-triazine-3,5-diamine?
The InChIKey is CLGQDWRQORLWFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N6O2/c1-24-13-5-6-15(25-2)14(8-13)21-16-11-20-23-17(22-16)19-10-12-4-3-7-18-9-12/h3-9,11H,10H2,1-2H3,(H2,19,21,22,23).
What are the key properties of 5-N-(2,5-dimethoxyphenyl)-3-N-(pyridin-3-ylmethyl)-1,2,4-triazine-3,5-diamine?
5-N-(2,5-dimethoxyphenyl)-3-N-(pyridin-3-ylmethyl)-1,2,4-triazine-3,5-diamine has a molecular weight of 338.37 g/mol, XLogP of 2.64, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-(2,5-dimethoxyphenyl)-3-N-(pyridin-3-ylmethyl)-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112952411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).