5-N-(2,6-difluorophenyl)-3-N-[2-(3,4-dimethoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine

C19H19F2N5O2 — CID 112956097

IUPAC5-N-(2,6-difluorophenyl)-3-N-[2-(3,4-dimethoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine
SMILESCOc1ccc(CCNc2nncc(Nc3c(F)cccc3F)n2)cc1OC
InChIInChI=1S/C19H19F2N5O2/c1-27-15-7-6-12(10-16(15)28-2)8-9-22-19-25-17(11-23-26-19)24-18-13(20)4-3-5-14(18)21/h3-7,10-11H,8-9H2,1-2H3,(H2,22,24,25,26)
InChIKeyRFLPLLUOVSPEAA-UHFFFAOYSA-N
MW387.39 g/mol
LogP3.57
Rot. Bonds8

About 5-N-(2,6-difluorophenyl)-3-N-[2-(3,4-dimethoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine

5-N-(2,6-difluorophenyl)-3-N-[2-(3,4-dimethoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine (PubChem CID 112956097) has the molecular formula C19H19F2N5O2 and a molecular weight of 387.39 g/mol. Its IUPAC name is 5-N-(2,6-difluorophenyl)-3-N-[2-(3,4-dimethoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name5-N-(2,6-difluorophenyl)-3-N-[2-(3,4-dimethoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine
PubChem CID112956097
Molecular FormulaC19H19F2N5O2
Molecular Weight387.39 g/mol
Exact Mass387.15
IUPAC Name5-N-(2,6-difluorophenyl)-3-N-[2-(3,4-dimethoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine
SMILESCOc1ccc(CCNc2nncc(Nc3c(F)cccc3F)n2)cc1OC
InChIInChI=1S/C19H19F2N5O2/c1-27-15-7-6-12(10-16(15)28-2)8-9-22-19-25-17(11-23-26-19)24-18-13(20)4-3-5-14(18)21/h3-7,10-11H,8-9H2,1-2H3,(H2,22,24,25,26)
InChIKeyRFLPLLUOVSPEAA-UHFFFAOYSA-N
XLogP3.57
TPSA81.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.39
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 5-N-(2,6-difluorophenyl)-3-N-[2-(3,4-dimethoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine with MolForge

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Related Compounds

3-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-N-(2-fluorophenyl)-1,2,4-triazine-3,5-diamine
CID 112956071
3-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-N-propan-2-yl-1,2,4-triazine-3,5-diamine
CID 112938744
1-[3-[[3-[2-(3,4-dimethoxyphenyl)ethylamino]-1,2,4-triazin-5-yl]amino]phenyl]ethanone
CID 112956086
5-N-(3,4-dimethoxyphenyl)-3-N-[2-(2-fluorophenyl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112953587
5-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-N-(2-methylpropyl)-1,2,4-triazine-3,5-diamine
CID 112940509
5-N-(2,6-difluorophenyl)-3-N-[3-(dimethylamino)propyl]-1,2,4-triazine-3,5-diamine
CID 112945768
3-N-[(3,4-dimethoxyphenyl)methyl]-5-N-[2-(4-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112954340
5-N-(2,6-diethylphenyl)-3-N-[2-(3-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112954270
3-N-(3,4-dimethoxyphenyl)-5-N-[2-(4-fluorophenyl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112953717
3-N-[2-(cyclohexen-1-yl)ethyl]-5-N-[2-(3,4-dimethoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112943156
5-N-(2,6-diethylphenyl)-3-N-[2-(4-fluorophenyl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112953818
5-N-(2,4-dimethoxyphenyl)-3-N-[2-(4-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112954514

Frequently Asked Questions

What is the IUPAC name of 5-N-(2,6-difluorophenyl)-3-N-[2-(3,4-dimethoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine?
The IUPAC name of 5-N-(2,6-difluorophenyl)-3-N-[2-(3,4-dimethoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine (CID 112956097) is 5-N-(2,6-difluorophenyl)-3-N-[2-(3,4-dimethoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 5-N-(2,6-difluorophenyl)-3-N-[2-(3,4-dimethoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 5-N-(2,6-difluorophenyl)-3-N-[2-(3,4-dimethoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine is COc1ccc(CCNc2nncc(Nc3c(F)cccc3F)n2)cc1OC.
What is the InChIKey of 5-N-(2,6-difluorophenyl)-3-N-[2-(3,4-dimethoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine?
The InChIKey is RFLPLLUOVSPEAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F2N5O2/c1-27-15-7-6-12(10-16(15)28-2)8-9-22-19-25-17(11-23-26-19)24-18-13(20)4-3-5-14(18)21/h3-7,10-11H,8-9H2,1-2H3,(H2,22,24,25,26).
What are the key properties of 5-N-(2,6-difluorophenyl)-3-N-[2-(3,4-dimethoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine?
5-N-(2,6-difluorophenyl)-3-N-[2-(3,4-dimethoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine has a molecular weight of 387.39 g/mol, XLogP of 3.57, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-(2,6-difluorophenyl)-3-N-[2-(3,4-dimethoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112956097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).