methyl 3-amino-6-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyrazine-2-carboxylate

C15H23BN4O4 — CID 170806936

IUPACmethyl 3-amino-6-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyrazine-2-carboxylate
SMILESCOC(=O)c1nc(C=C(CN)B2OC(C)(C)C(C)(C)O2)cnc1N
InChIInChI=1S/C15H23BN4O4/c1-14(2)15(3,4)24-16(23-14)9(7-17)6-10-8-19-12(18)11(20-10)13(21)22-5/h6,8H,7,17H2,1-5H3,(H2,18,19)
InChIKeyYDTYGKRCVFMOMN-UHFFFAOYSA-N
MW334.19 g/mol
LogP0.82
Rot. Bonds4

About methyl 3-amino-6-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyrazine-2-carboxylate

methyl 3-amino-6-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyrazine-2-carboxylate (PubChem CID 170806936) has the molecular formula C15H23BN4O4 and a molecular weight of 334.19 g/mol. Its IUPAC name is methyl 3-amino-6-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyrazine-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-6-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyrazine-2-carboxylate
PubChem CID170806936
Molecular FormulaC15H23BN4O4
Molecular Weight334.19 g/mol
Exact Mass334.18
IUPAC Namemethyl 3-amino-6-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyrazine-2-carboxylate
SMILESCOC(=O)c1nc(C=C(CN)B2OC(C)(C)C(C)(C)O2)cnc1N
InChIInChI=1S/C15H23BN4O4/c1-14(2)15(3,4)24-16(23-14)9(7-17)6-10-8-19-12(18)11(20-10)13(21)22-5/h6,8H,7,17H2,1-5H3,(H2,18,19)
InChIKeyYDTYGKRCVFMOMN-UHFFFAOYSA-N
XLogP0.82
TPSA122.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.19
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze methyl 3-amino-6-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyrazine-2-carboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-6-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyrazine-2-carboxylate?
The IUPAC name of methyl 3-amino-6-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyrazine-2-carboxylate (CID 170806936) is methyl 3-amino-6-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyrazine-2-carboxylate.
What is the SMILES notation for methyl 3-amino-6-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyrazine-2-carboxylate?
The canonical SMILES for methyl 3-amino-6-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyrazine-2-carboxylate is COC(=O)c1nc(C=C(CN)B2OC(C)(C)C(C)(C)O2)cnc1N.
What is the InChIKey of methyl 3-amino-6-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyrazine-2-carboxylate?
The InChIKey is YDTYGKRCVFMOMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23BN4O4/c1-14(2)15(3,4)24-16(23-14)9(7-17)6-10-8-19-12(18)11(20-10)13(21)22-5/h6,8H,7,17H2,1-5H3,(H2,18,19).
What are the key properties of methyl 3-amino-6-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyrazine-2-carboxylate?
methyl 3-amino-6-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyrazine-2-carboxylate has a molecular weight of 334.19 g/mol, XLogP of 0.82, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-6-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyrazine-2-carboxylate is sourced from PubChem (CID 170806936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).