[(1S)-2-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)amino]-1-(2-methoxyphenyl)ethyl]-dimethylazanium

C16H24N5O3+ — CID 9441352

IUPAC[(1S)-2-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)amino]-1-(2-methoxyphenyl)ethyl]-dimethylazanium
SMILESCOc1ccccc1[C@@H](CNc1nn(C)c(=O)n(C)c1=O)[NH+](C)C
InChIInChI=1S/C16H23N5O3/c1-19(2)12(11-8-6-7-9-13(11)24-5)10-17-14-15(22)20(3)16(23)21(4)18-14/h6-9,12H,10H2,1-5H3,(H,17,18)/p+1/t12-/m1/s1
InChIKeyWUPLVLREHUFKDB-GFCCVEGCSA-O
MW334.40 g/mol
LogP-1.21
Rot. Bonds6

About [(1S)-2-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)amino]-1-(2-methoxyphenyl)ethyl]-dimethylazanium

[(1S)-2-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)amino]-1-(2-methoxyphenyl)ethyl]-dimethylazanium (PubChem CID 9441352) has the molecular formula C16H24N5O3+ and a molecular weight of 334.40 g/mol. Its IUPAC name is [(1S)-2-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)amino]-1-(2-methoxyphenyl)ethyl]-dimethylazanium.

Molecular Properties

Compound Name[(1S)-2-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)amino]-1-(2-methoxyphenyl)ethyl]-dimethylazanium
PubChem CID9441352
Molecular FormulaC16H24N5O3+
Molecular Weight334.40 g/mol
Exact Mass334.19
IUPAC Name[(1S)-2-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)amino]-1-(2-methoxyphenyl)ethyl]-dimethylazanium
SMILESCOc1ccccc1[C@@H](CNc1nn(C)c(=O)n(C)c1=O)[NH+](C)C
InChIInChI=1S/C16H23N5O3/c1-19(2)12(11-8-6-7-9-13(11)24-5)10-17-14-15(22)20(3)16(23)21(4)18-14/h6-9,12H,10H2,1-5H3,(H,17,18)/p+1/t12-/m1/s1
InChIKeyWUPLVLREHUFKDB-GFCCVEGCSA-O
XLogP-1.21
TPSA82.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.40
LogP ≤ 5-1.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(1S)-2-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)amino]-1-(2-methoxyphenyl)ethyl]-dimethylazanium?
The IUPAC name of [(1S)-2-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)amino]-1-(2-methoxyphenyl)ethyl]-dimethylazanium (CID 9441352) is [(1S)-2-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)amino]-1-(2-methoxyphenyl)ethyl]-dimethylazanium.
What is the SMILES notation for [(1S)-2-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)amino]-1-(2-methoxyphenyl)ethyl]-dimethylazanium?
The canonical SMILES for [(1S)-2-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)amino]-1-(2-methoxyphenyl)ethyl]-dimethylazanium is COc1ccccc1[C@@H](CNc1nn(C)c(=O)n(C)c1=O)[NH+](C)C.
What is the InChIKey of [(1S)-2-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)amino]-1-(2-methoxyphenyl)ethyl]-dimethylazanium?
The InChIKey is WUPLVLREHUFKDB-GFCCVEGCSA-O. The full InChI is InChI=1S/C16H23N5O3/c1-19(2)12(11-8-6-7-9-13(11)24-5)10-17-14-15(22)20(3)16(23)21(4)18-14/h6-9,12H,10H2,1-5H3,(H,17,18)/p+1/t12-/m1/s1.
What are the key properties of [(1S)-2-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)amino]-1-(2-methoxyphenyl)ethyl]-dimethylazanium?
[(1S)-2-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)amino]-1-(2-methoxyphenyl)ethyl]-dimethylazanium has a molecular weight of 334.40 g/mol, XLogP of -1.21, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)amino]-1-(2-methoxyphenyl)ethyl]-dimethylazanium is sourced from PubChem (CID 9441352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).