3-N-butyl-5-N-(3,4-dimethoxyphenyl)-3-N-methyl-1,2,4-triazine-3,5-diamine

C16H23N5O2 — CID 112960196

IUPAC3-N-butyl-5-N-(3,4-dimethoxyphenyl)-3-N-methyl-1,2,4-triazine-3,5-diamine
SMILESCCCCN(C)c1nncc(Nc2ccc(OC)c(OC)c2)n1
InChIInChI=1S/C16H23N5O2/c1-5-6-9-21(2)16-19-15(11-17-20-16)18-12-7-8-13(22-3)14(10-12)23-4/h7-8,10-11H,5-6,9H2,1-4H3,(H,18,19,20)
InChIKeyLQSXEKAJYGZJSE-UHFFFAOYSA-N
MW317.39 g/mol
LogP2.87
Rot. Bonds8

About 3-N-butyl-5-N-(3,4-dimethoxyphenyl)-3-N-methyl-1,2,4-triazine-3,5-diamine

3-N-butyl-5-N-(3,4-dimethoxyphenyl)-3-N-methyl-1,2,4-triazine-3,5-diamine (PubChem CID 112960196) has the molecular formula C16H23N5O2 and a molecular weight of 317.39 g/mol. Its IUPAC name is 3-N-butyl-5-N-(3,4-dimethoxyphenyl)-3-N-methyl-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name3-N-butyl-5-N-(3,4-dimethoxyphenyl)-3-N-methyl-1,2,4-triazine-3,5-diamine
PubChem CID112960196
Molecular FormulaC16H23N5O2
Molecular Weight317.39 g/mol
Exact Mass317.19
IUPAC Name3-N-butyl-5-N-(3,4-dimethoxyphenyl)-3-N-methyl-1,2,4-triazine-3,5-diamine
SMILESCCCCN(C)c1nncc(Nc2ccc(OC)c(OC)c2)n1
InChIInChI=1S/C16H23N5O2/c1-5-6-9-21(2)16-19-15(11-17-20-16)18-12-7-8-13(22-3)14(10-12)23-4/h7-8,10-11H,5-6,9H2,1-4H3,(H,18,19,20)
InChIKeyLQSXEKAJYGZJSE-UHFFFAOYSA-N
XLogP2.87
TPSA72.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

5-N-(3,4-dimethoxyphenyl)-3-N-methyl-3-N-(2-pyridin-4-ylethyl)-1,2,4-triazine-3,5-diamine
CID 112954768
2-N-butyl-4-N-(3,4-dimethoxyphenyl)-2-N-methyl-6-phenylpyrimidine-2,4-diamine
CID 112938007
3-N-butyl-5-N-(3,5-dichlorophenyl)-3-N-methyl-1,2,4-triazine-3,5-diamine
CID 112960240
ethyl 4-[[3-[butyl(methyl)amino]-1,2,4-triazin-5-yl]amino]benzoate
CID 112960229
3-N-benzyl-5-N-(3,4-dimethoxyphenyl)-3-N-ethyl-1,2,4-triazine-3,5-diamine
CID 112951788
5-N-(3-chloro-4-methoxyphenyl)-3-N,3-N-diethyl-1,2,4-triazine-3,5-diamine
CID 112958361
3-N-butyl-5-N-(2,4-difluorophenyl)-3-N-methyl-1,2,4-triazine-3,5-diamine
CID 112960230
5-N-(3,4-dimethoxyphenyl)-3-N-(1,1-dioxothiolan-3-yl)-3-N-methyl-1,2,4-triazine-3,5-diamine
CID 112955270
2-N-butyl-4-N-(4-methoxyphenyl)-2-N,6-dimethylpyrimidine-2,4-diamine
CID 112925744
4-N-(3,4-dimethoxyphenyl)-2-N-methyl-2-N-(2-pyridin-4-ylethyl)pyrimidine-2,4-diamine
CID 112895775
3-N-(3,4-dimethoxyphenyl)-5-N,5-N-dipropyl-1,2,4-triazine-3,5-diamine
CID 112960867
5-N-(3,4-dimethoxyphenyl)-3-N-(3,5-dimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112963593

Frequently Asked Questions

What is the IUPAC name of 3-N-butyl-5-N-(3,4-dimethoxyphenyl)-3-N-methyl-1,2,4-triazine-3,5-diamine?
The IUPAC name of 3-N-butyl-5-N-(3,4-dimethoxyphenyl)-3-N-methyl-1,2,4-triazine-3,5-diamine (CID 112960196) is 3-N-butyl-5-N-(3,4-dimethoxyphenyl)-3-N-methyl-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 3-N-butyl-5-N-(3,4-dimethoxyphenyl)-3-N-methyl-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 3-N-butyl-5-N-(3,4-dimethoxyphenyl)-3-N-methyl-1,2,4-triazine-3,5-diamine is CCCCN(C)c1nncc(Nc2ccc(OC)c(OC)c2)n1.
What is the InChIKey of 3-N-butyl-5-N-(3,4-dimethoxyphenyl)-3-N-methyl-1,2,4-triazine-3,5-diamine?
The InChIKey is LQSXEKAJYGZJSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N5O2/c1-5-6-9-21(2)16-19-15(11-17-20-16)18-12-7-8-13(22-3)14(10-12)23-4/h7-8,10-11H,5-6,9H2,1-4H3,(H,18,19,20).
What are the key properties of 3-N-butyl-5-N-(3,4-dimethoxyphenyl)-3-N-methyl-1,2,4-triazine-3,5-diamine?
3-N-butyl-5-N-(3,4-dimethoxyphenyl)-3-N-methyl-1,2,4-triazine-3,5-diamine has a molecular weight of 317.39 g/mol, XLogP of 2.87, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-butyl-5-N-(3,4-dimethoxyphenyl)-3-N-methyl-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112960196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).