tert-butyl 6-amino-1-(N'-methylcarbamimidoyl)-3,5-dihydro-2H-pyrazin-1-ium-4-carboxylate

C11H22N5O2+ — CID 142547128

IUPACtert-butyl 6-amino-1-(N'-methylcarbamimidoyl)-3,5-dihydro-2H-pyrazin-1-ium-4-carboxylate
SMILESC/N=C(\N)[N+]1=C(N)CN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C11H21N5O2/c1-11(2,3)18-10(17)15-5-6-16(8(12)7-15)9(13)14-4/h12H,5-7H2,1-4H3,(H2,13,14)/p+1
InChIKeyHZYKPSYCBQYTND-UHFFFAOYSA-O
MW256.33 g/mol
LogP-0.45
Rot. Bonds

About tert-butyl 6-amino-1-(N'-methylcarbamimidoyl)-3,5-dihydro-2H-pyrazin-1-ium-4-carboxylate

tert-butyl 6-amino-1-(N'-methylcarbamimidoyl)-3,5-dihydro-2H-pyrazin-1-ium-4-carboxylate (PubChem CID 142547128) has the molecular formula C11H22N5O2+ and a molecular weight of 256.33 g/mol. Its IUPAC name is tert-butyl 6-amino-1-(N'-methylcarbamimidoyl)-3,5-dihydro-2H-pyrazin-1-ium-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-amino-1-(N'-methylcarbamimidoyl)-3,5-dihydro-2H-pyrazin-1-ium-4-carboxylate
PubChem CID142547128
Molecular FormulaC11H22N5O2+
Molecular Weight256.33 g/mol
Exact Mass256.18
IUPAC Nametert-butyl 6-amino-1-(N'-methylcarbamimidoyl)-3,5-dihydro-2H-pyrazin-1-ium-4-carboxylate
SMILESC/N=C(\N)[N+]1=C(N)CN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C11H21N5O2/c1-11(2,3)18-10(17)15-5-6-16(8(12)7-15)9(13)14-4/h12H,5-7H2,1-4H3,(H2,13,14)/p+1
InChIKeyHZYKPSYCBQYTND-UHFFFAOYSA-O
XLogP-0.45
TPSA96.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.33
LogP ≤ 5-0.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze tert-butyl 6-amino-1-(N'-methylcarbamimidoyl)-3,5-dihydro-2H-pyrazin-1-ium-4-carboxylate 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

2-Methyl-4,5-dihydro-imidazole-1-carboxylic acid t-butyl ester
CID 11735561
Tert-butyl 5-amino-1,2,3,6-tetrahydropyrazine-1-carboxylate hydrochloride
CID 19049020
Tert-butyl 5-(methylamino)-1,2,3,6-tetrahydropyrazine-1-carboxylate hydrochloride
CID 165910008
Tert-butyl 5-(dimethylamino)-1,2,3,6-tetrahydropyrazine-1-carboxylate hydrochloride
CID 165917498
tert-butyl 6-(2,2,2-trifluoroethylamino)-3,5-dihydro-2H-pyrazine-4-carboxylate
CID 103397878
tert-butyl 6-(2,2-difluoroethylamino)-3,5-dihydro-2H-pyrazine-4-carboxylate
CID 103398288
tert-butyl 4-[N'-(3-fluoropropyl)carbamimidoyl]piperazine-1-carboxylate
CID 112333150
tert-butyl 6-(2-fluoroethylamino)-3,5-dihydro-2H-pyrazine-4-carboxylate
CID 130504171
Tert-butyl 5-(dimethylamino)-1,2,3,6-tetrahydropyrazine-1-carboxylate
CID 130557651
Tert-butyl 5-(methylamino)-1,2,3,6-tetrahydropyrazine-1-carboxylate
CID 136762902
1-(imidazolin-2-yl)-4-Boc-piperazine
CID 18424132
Tert-butyl 5-amino-3,6-dihydropyrazine-1(2h)-carboxylate
CID 19049021

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-amino-1-(N'-methylcarbamimidoyl)-3,5-dihydro-2H-pyrazin-1-ium-4-carboxylate?
The IUPAC name of tert-butyl 6-amino-1-(N'-methylcarbamimidoyl)-3,5-dihydro-2H-pyrazin-1-ium-4-carboxylate (CID 142547128) is tert-butyl 6-amino-1-(N'-methylcarbamimidoyl)-3,5-dihydro-2H-pyrazin-1-ium-4-carboxylate.
What is the SMILES notation for tert-butyl 6-amino-1-(N'-methylcarbamimidoyl)-3,5-dihydro-2H-pyrazin-1-ium-4-carboxylate?
The canonical SMILES for tert-butyl 6-amino-1-(N'-methylcarbamimidoyl)-3,5-dihydro-2H-pyrazin-1-ium-4-carboxylate is C/N=C(\N)[N+]1=C(N)CN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 6-amino-1-(N'-methylcarbamimidoyl)-3,5-dihydro-2H-pyrazin-1-ium-4-carboxylate?
The InChIKey is HZYKPSYCBQYTND-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H21N5O2/c1-11(2,3)18-10(17)15-5-6-16(8(12)7-15)9(13)14-4/h12H,5-7H2,1-4H3,(H2,13,14)/p+1.
What are the key properties of tert-butyl 6-amino-1-(N'-methylcarbamimidoyl)-3,5-dihydro-2H-pyrazin-1-ium-4-carboxylate?
tert-butyl 6-amino-1-(N'-methylcarbamimidoyl)-3,5-dihydro-2H-pyrazin-1-ium-4-carboxylate has a molecular weight of 256.33 g/mol, XLogP of -0.45, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-amino-1-(N'-methylcarbamimidoyl)-3,5-dihydro-2H-pyrazin-1-ium-4-carboxylate is sourced from PubChem (CID 142547128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).