6-[[(2S)-2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]amino]-2,4-dimethyl-1,2,4-triazine-3,5-dione

C16H23N5O3 — CID 9441353

IUPAC6-[[(2S)-2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]amino]-2,4-dimethyl-1,2,4-triazine-3,5-dione
SMILESCOc1ccccc1[C@@H](CNc1nn(C)c(=O)n(C)c1=O)N(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)/t12-/m1/s1
InChIKeyWUPLVLREHUFKDB-GFCCVEGCSA-N
MW333.39 g/mol
LogP0.20
Rot. Bonds6

About 6-[[(2S)-2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]amino]-2,4-dimethyl-1,2,4-triazine-3,5-dione

6-[[(2S)-2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]amino]-2,4-dimethyl-1,2,4-triazine-3,5-dione (PubChem CID 9441353) has the molecular formula C16H23N5O3 and a molecular weight of 333.39 g/mol. Its IUPAC name is 6-[[(2S)-2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]amino]-2,4-dimethyl-1,2,4-triazine-3,5-dione.

Molecular Properties

Compound Name6-[[(2S)-2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]amino]-2,4-dimethyl-1,2,4-triazine-3,5-dione
PubChem CID9441353
Molecular FormulaC16H23N5O3
Molecular Weight333.39 g/mol
Exact Mass333.18
IUPAC Name6-[[(2S)-2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]amino]-2,4-dimethyl-1,2,4-triazine-3,5-dione
SMILESCOc1ccccc1[C@@H](CNc1nn(C)c(=O)n(C)c1=O)N(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)/t12-/m1/s1
InChIKeyWUPLVLREHUFKDB-GFCCVEGCSA-N
XLogP0.20
TPSA81.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 50.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-[[(2S)-2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]amino]-2,4-dimethyl-1,2,4-triazine-3,5-dione?
The IUPAC name of 6-[[(2S)-2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]amino]-2,4-dimethyl-1,2,4-triazine-3,5-dione (CID 9441353) is 6-[[(2S)-2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]amino]-2,4-dimethyl-1,2,4-triazine-3,5-dione.
What is the SMILES notation for 6-[[(2S)-2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]amino]-2,4-dimethyl-1,2,4-triazine-3,5-dione?
The canonical SMILES for 6-[[(2S)-2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]amino]-2,4-dimethyl-1,2,4-triazine-3,5-dione is COc1ccccc1[C@@H](CNc1nn(C)c(=O)n(C)c1=O)N(C)C.
What is the InChIKey of 6-[[(2S)-2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]amino]-2,4-dimethyl-1,2,4-triazine-3,5-dione?
The InChIKey is WUPLVLREHUFKDB-GFCCVEGCSA-N. 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)/t12-/m1/s1.
What are the key properties of 6-[[(2S)-2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]amino]-2,4-dimethyl-1,2,4-triazine-3,5-dione?
6-[[(2S)-2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]amino]-2,4-dimethyl-1,2,4-triazine-3,5-dione has a molecular weight of 333.39 g/mol, XLogP of 0.20, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(2S)-2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]amino]-2,4-dimethyl-1,2,4-triazine-3,5-dione is sourced from PubChem (CID 9441353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).