methyl 3-methyl-4-[(3,5,6-trimethylpyrazin-2-yl)methylamino]benzoate

C17H21N3O2 — CID 174534695

IUPACmethyl 3-methyl-4-[(3,5,6-trimethylpyrazin-2-yl)methylamino]benzoate
SMILESCOC(=O)c1ccc(NCc2nc(C)c(C)nc2C)c(C)c1
InChIInChI=1S/C17H21N3O2/c1-10-8-14(17(21)22-5)6-7-15(10)18-9-16-13(4)19-11(2)12(3)20-16/h6-8,18H,9H2,1-5H3
InChIKeyHJPYVDKHSOUBCW-UHFFFAOYSA-N
MW299.37 g/mol
LogP3.11
Rot. Bonds4

About methyl 3-methyl-4-[(3,5,6-trimethylpyrazin-2-yl)methylamino]benzoate

methyl 3-methyl-4-[(3,5,6-trimethylpyrazin-2-yl)methylamino]benzoate (PubChem CID 174534695) has the molecular formula C17H21N3O2 and a molecular weight of 299.37 g/mol. Its IUPAC name is methyl 3-methyl-4-[(3,5,6-trimethylpyrazin-2-yl)methylamino]benzoate.

Molecular Properties

Compound Namemethyl 3-methyl-4-[(3,5,6-trimethylpyrazin-2-yl)methylamino]benzoate
PubChem CID174534695
Molecular FormulaC17H21N3O2
Molecular Weight299.37 g/mol
Exact Mass299.16
IUPAC Namemethyl 3-methyl-4-[(3,5,6-trimethylpyrazin-2-yl)methylamino]benzoate
SMILESCOC(=O)c1ccc(NCc2nc(C)c(C)nc2C)c(C)c1
InChIInChI=1S/C17H21N3O2/c1-10-8-14(17(21)22-5)6-7-15(10)18-9-16-13(4)19-11(2)12(3)20-16/h6-8,18H,9H2,1-5H3
InChIKeyHJPYVDKHSOUBCW-UHFFFAOYSA-N
XLogP3.11
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 3-methyl-4-[(3,5,6-trimethylpyrazin-2-yl)methylamino]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 4-(ethylamino)-3-methylbenzoate
CID 43730612
methyl 3-methyl-4-[(2-methylpyrimidin-4-yl)methylamino]benzoate
CID 62748228
methyl 4-[(4-bromophenyl)methylamino]-3-methylbenzoate
CID 43730509
methyl 3-methyl-4-[(2-methylpyrazol-3-yl)methylamino]benzoate
CID 43730605
methyl 4-[(5-ethylthiophen-2-yl)methylamino]-3-methylbenzoate
CID 62347155
methyl 3-methyl-4-[(4-methylsulfanylphenyl)methylamino]benzoate
CID 43730494
methyl 4-[(4-fluoro-3-methylphenyl)methylamino]-3-methylbenzoate
CID 62121107
methyl 4-[(1,5-dimethylpyrazol-4-yl)methylamino]-3-methylbenzoate
CID 79578378
methyl 3-methyl-4-[(3-methylimidazol-4-yl)methylamino]benzoate
CID 66118328
methyl 4-[(5-chlorothiophen-2-yl)methylamino]-3-methylbenzoate
CID 43730493
methyl 4-[(3-hydroxy-2,2-dimethylpropyl)amino]-3-methylbenzoate
CID 81410818
methyl 4-[(4,5-dibromothiophen-2-yl)methylamino]-3-methylbenzoate
CID 102833387

Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-4-[(3,5,6-trimethylpyrazin-2-yl)methylamino]benzoate?
The IUPAC name of methyl 3-methyl-4-[(3,5,6-trimethylpyrazin-2-yl)methylamino]benzoate (CID 174534695) is methyl 3-methyl-4-[(3,5,6-trimethylpyrazin-2-yl)methylamino]benzoate.
What is the SMILES notation for methyl 3-methyl-4-[(3,5,6-trimethylpyrazin-2-yl)methylamino]benzoate?
The canonical SMILES for methyl 3-methyl-4-[(3,5,6-trimethylpyrazin-2-yl)methylamino]benzoate is COC(=O)c1ccc(NCc2nc(C)c(C)nc2C)c(C)c1.
What is the InChIKey of methyl 3-methyl-4-[(3,5,6-trimethylpyrazin-2-yl)methylamino]benzoate?
The InChIKey is HJPYVDKHSOUBCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O2/c1-10-8-14(17(21)22-5)6-7-15(10)18-9-16-13(4)19-11(2)12(3)20-16/h6-8,18H,9H2,1-5H3.
What are the key properties of methyl 3-methyl-4-[(3,5,6-trimethylpyrazin-2-yl)methylamino]benzoate?
methyl 3-methyl-4-[(3,5,6-trimethylpyrazin-2-yl)methylamino]benzoate has a molecular weight of 299.37 g/mol, XLogP of 3.11, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-4-[(3,5,6-trimethylpyrazin-2-yl)methylamino]benzoate is sourced from PubChem (CID 174534695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).