sodium;3-amino-5-(4-tert-butylphenyl)pyrazine-2-carboxylic acid;(4-tert-butylphenyl)boronic acid;methane;methyl 3-amino-5-(4-tert-butylphenyl)pyrazine-2-carboxylate;methyl 3-amino-5-chloropyrazine-2-carboxylate;methyl 3-aminopyrazine-2-carboxylate;methyl 4-hydroxy-3-iminopyrazine-2-carboxylate;phosphoryl trichloride;hydroxide

C60H76BCl4N15NaO15P — CID 164952569

IUPACsodium;3-amino-5-(4-tert-butylphenyl)pyrazine-2-carboxylic acid;(4-tert-butylphenyl)boronic acid;methane;methyl 3-amino-5-(4-tert-butylphenyl)pyrazine-2-carboxylate;methyl 3-amino-5-chloropyrazine-2-carboxylate;methyl 3-aminopyrazine-2-carboxylate;methyl 4-hydroxy-3-iminopyrazine-2-carboxylate;phosphoryl trichloride;hydroxide
SMILESC.CC(C)(C)c1ccc(-c2cnc(C(=O)O)c(N)n2)cc1.CC(C)(C)c1ccc(B(O)O)cc1.COC(=O)c1ncc(-c2ccc(C(C)(C)C)cc2)nc1N.COC(=O)c1ncc(Cl)nc1N.COC(=O)c1nccnc1N.O=P(Cl)(Cl)Cl.[H]/N=c1/c(C(=O)OC)nccn1O.[Na+].[OH-]
InChIInChI=1S/C16H19N3O2.C15H17N3O2.C10H15BO2.C6H6ClN3O2.C6H7N3O3.C6H7N3O2.CH4.Cl3OP.Na.H2O/c1-16(2,3)11-7-5-10(6-8-11)12-9-18-13(14(17)19-12)15(20)21-4;1-15(2,3)10-6-4-9(5-7-10)11-8-17-12(14(19)20)13(16)18-11;1-10(2,3)8-4-6-9(7-5-8)11(12)13;1-12-6(11)4-5(8)10-3(7)2-9-4;1-12-6(10)4-5(7)9(11)3-2-8-4;1-11-6(10)4-5(7)9-3-2-8-4;;1-5(2,3)4;;/h5-9H,1-4H3,(H2,17,19);4-8H,1-3H3,(H2,16,18)(H,19,20);4-7,12-13H,1-3H3;2H,1H3,(H2,8,10);2-3,7,11H,1H3;2-3H,1H3,(H2,7,9);1H4;;;1H2/q;;;;;;;;+1;/p-1/b;;;;7-5-;;;;;
InChIKeyTXFVQEATYUXNSL-JIIONIMKSA-M
MW1453.95 g/mol
LogP6.20
Rot. Bonds8

About sodium;3-amino-5-(4-tert-butylphenyl)pyrazine-2-carboxylic acid;(4-tert-butylphenyl)boronic acid;methane;methyl 3-amino-5-(4-tert-butylphenyl)pyrazine-2-carboxylate;methyl 3-amino-5-chloropyrazine-2-carboxylate;methyl 3-aminopyrazine-2-carboxylate;methyl 4-hydroxy-3-iminopyrazine-2-carboxylate;phosphoryl trichloride;hydroxide

sodium;3-amino-5-(4-tert-butylphenyl)pyrazine-2-carboxylic acid;(4-tert-butylphenyl)boronic acid;methane;methyl 3-amino-5-(4-tert-butylphenyl)pyrazine-2-carboxylate;methyl 3-amino-5-chloropyrazine-2-carboxylate;methyl 3-aminopyrazine-2-carboxylate;methyl 4-hydroxy-3-iminopyrazine-2-carboxylate;phosphoryl trichloride;hydroxide (PubChem CID 164952569) has the molecular formula C60H76BCl4N15NaO15P and a molecular weight of 1453.95 g/mol. Its IUPAC name is sodium;3-amino-5-(4-tert-butylphenyl)pyrazine-2-carboxylic acid;(4-tert-butylphenyl)boronic acid;methane;methyl 3-amino-5-(4-tert-butylphenyl)pyrazine-2-carboxylate;methyl 3-amino-5-chloropyrazine-2-carboxylate;methyl 3-aminopyrazine-2-carboxylate;methyl 4-hydroxy-3-iminopyrazine-2-carboxylate;phosphoryl trichloride;hydroxide.

Molecular Properties

Compound Namesodium;3-amino-5-(4-tert-butylphenyl)pyrazine-2-carboxylic acid;(4-tert-butylphenyl)boronic acid;methane;methyl 3-amino-5-(4-tert-butylphenyl)pyrazine-2-carboxylate;methyl 3-amino-5-chloropyrazine-2-carboxylate;methyl 3-aminopyrazine-2-carboxylate;methyl 4-hydroxy-3-iminopyrazine-2-carboxylate;phosphoryl trichloride;hydroxide
PubChem CID164952569
Molecular FormulaC60H76BCl4N15NaO15P
Molecular Weight1453.95 g/mol
Exact Mass1451.41
IUPAC Namesodium;3-amino-5-(4-tert-butylphenyl)pyrazine-2-carboxylic acid;(4-tert-butylphenyl)boronic acid;methane;methyl 3-amino-5-(4-tert-butylphenyl)pyrazine-2-carboxylate;methyl 3-amino-5-chloropyrazine-2-carboxylate;methyl 3-aminopyrazine-2-carboxylate;methyl 4-hydroxy-3-iminopyrazine-2-carboxylate;phosphoryl trichloride;hydroxide
SMILESC.CC(C)(C)c1ccc(-c2cnc(C(=O)O)c(N)n2)cc1.CC(C)(C)c1ccc(B(O)O)cc1.COC(=O)c1ncc(-c2ccc(C(C)(C)C)cc2)nc1N.COC(=O)c1ncc(Cl)nc1N.COC(=O)c1nccnc1N.O=P(Cl)(Cl)Cl.[H]/N=c1/c(C(=O)OC)nccn1O.[Na+].[OH-]
InChIInChI=1S/C16H19N3O2.C15H17N3O2.C10H15BO2.C6H6ClN3O2.C6H7N3O3.C6H7N3O2.CH4.Cl3OP.Na.H2O/c1-16(2,3)11-7-5-10(6-8-11)12-9-18-13(14(17)19-12)15(20)21-4;1-15(2,3)10-6-4-9(5-7-10)11-8-17-12(14(19)20)13(16)18-11;1-10(2,3)8-4-6-9(7-5-8)11(12)13;1-12-6(11)4-5(8)10-3(7)2-9-4;1-12-6(10)4-5(7)9(11)3-2-8-4;1-11-6(10)4-5(7)9-3-2-8-4;;1-5(2,3)4;;/h5-9H,1-4H3,(H2,17,19);4-8H,1-3H3,(H2,16,18)(H,19,20);4-7,12-13H,1-3H3;2H,1H3,(H2,8,10);2-3,7,11H,1H3;2-3H,1H3,(H2,7,9);1H4;;;1H2/q;;;;;;;;+1;/p-1/b;;;;7-5-;;;;;
InChIKeyTXFVQEATYUXNSL-JIIONIMKSA-M
XLogP6.20
TPSA499.13 Ų
H-Bond Donors9
H-Bond Acceptors29
Rotatable Bonds8
Heavy Atoms97
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001453.95
LogP ≤ 56.20
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1029

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze sodium;3-amino-5-(4-tert-butylphenyl)pyrazine-2-carboxylic acid;(4-tert-butylphenyl)boronic acid;methane;methyl 3-amino-5-(4-tert-butylphenyl)pyrazine-2-carboxylate;methyl 3-amino-5-chloropyrazine-2-carboxylate;methyl 3-aminopyrazine-2-carboxylate;methyl 4-hydroxy-3-iminopyrazine-2-carboxylate;phosphoryl trichloride;hydroxide with MolForge

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Related Compounds

CID 157233389
CID 157233389
Sodium;3-amino-5-(4-tert-butylphenyl)pyrazine-2-carboxylic acid;(4-tert-butylphenyl)boronic acid;deuterio(fluoro)methane;methane;methyl 3-amino-5-(4-tert-butylphenyl)pyrazine-2-carboxylate;methyl 3-amino-5-chloropyrazine-2-carboxylate;methyl 3-aminopyrazine-2-carboxylate;methyl 4-hydroxy-3-iminopyrazine-2-carboxylate;phosphoryl trichloride;hydroxide
CID 158574956

Frequently Asked Questions

What is the IUPAC name of sodium;3-amino-5-(4-tert-butylphenyl)pyrazine-2-carboxylic acid;(4-tert-butylphenyl)boronic acid;methane;methyl 3-amino-5-(4-tert-butylphenyl)pyrazine-2-carboxylate;methyl 3-amino-5-chloropyrazine-2-carboxylate;methyl 3-aminopyrazine-2-carboxylate;methyl 4-hydroxy-3-iminopyrazine-2-carboxylate;phosphoryl trichloride;hydroxide?
The IUPAC name of sodium;3-amino-5-(4-tert-butylphenyl)pyrazine-2-carboxylic acid;(4-tert-butylphenyl)boronic acid;methane;methyl 3-amino-5-(4-tert-butylphenyl)pyrazine-2-carboxylate;methyl 3-amino-5-chloropyrazine-2-carboxylate;methyl 3-aminopyrazine-2-carboxylate;methyl 4-hydroxy-3-iminopyrazine-2-carboxylate;phosphoryl trichloride;hydroxide (CID 164952569) is sodium;3-amino-5-(4-tert-butylphenyl)pyrazine-2-carboxylic acid;(4-tert-butylphenyl)boronic acid;methane;methyl 3-amino-5-(4-tert-butylphenyl)pyrazine-2-carboxylate;methyl 3-amino-5-chloropyrazine-2-carboxylate;methyl 3-aminopyrazine-2-carboxylate;methyl 4-hydroxy-3-iminopyrazine-2-carboxylate;phosphoryl trichloride;hydroxide.
What is the SMILES notation for sodium;3-amino-5-(4-tert-butylphenyl)pyrazine-2-carboxylic acid;(4-tert-butylphenyl)boronic acid;methane;methyl 3-amino-5-(4-tert-butylphenyl)pyrazine-2-carboxylate;methyl 3-amino-5-chloropyrazine-2-carboxylate;methyl 3-aminopyrazine-2-carboxylate;methyl 4-hydroxy-3-iminopyrazine-2-carboxylate;phosphoryl trichloride;hydroxide?
The canonical SMILES for sodium;3-amino-5-(4-tert-butylphenyl)pyrazine-2-carboxylic acid;(4-tert-butylphenyl)boronic acid;methane;methyl 3-amino-5-(4-tert-butylphenyl)pyrazine-2-carboxylate;methyl 3-amino-5-chloropyrazine-2-carboxylate;methyl 3-aminopyrazine-2-carboxylate;methyl 4-hydroxy-3-iminopyrazine-2-carboxylate;phosphoryl trichloride;hydroxide is C.CC(C)(C)c1ccc(-c2cnc(C(=O)O)c(N)n2)cc1.CC(C)(C)c1ccc(B(O)O)cc1.COC(=O)c1ncc(-c2ccc(C(C)(C)C)cc2)nc1N.COC(=O)c1ncc(Cl)nc1N.COC(=O)c1nccnc1N.O=P(Cl)(Cl)Cl.[H]/N=c1/c(C(=O)OC)nccn1O.[Na+].[OH-].
What is the InChIKey of sodium;3-amino-5-(4-tert-butylphenyl)pyrazine-2-carboxylic acid;(4-tert-butylphenyl)boronic acid;methane;methyl 3-amino-5-(4-tert-butylphenyl)pyrazine-2-carboxylate;methyl 3-amino-5-chloropyrazine-2-carboxylate;methyl 3-aminopyrazine-2-carboxylate;methyl 4-hydroxy-3-iminopyrazine-2-carboxylate;phosphoryl trichloride;hydroxide?
The InChIKey is TXFVQEATYUXNSL-JIIONIMKSA-M. The full InChI is InChI=1S/C16H19N3O2.C15H17N3O2.C10H15BO2.C6H6ClN3O2.C6H7N3O3.C6H7N3O2.CH4.Cl3OP.Na.H2O/c1-16(2,3)11-7-5-10(6-8-11)12-9-18-13(14(17)19-12)15(20)21-4;1-15(2,3)10-6-4-9(5-7-10)11-8-17-12(14(19)20)13(16)18-11;1-10(2,3)8-4-6-9(7-5-8)11(12)13;1-12-6(11)4-5(8)10-3(7)2-9-4;1-12-6(10)4-5(7)9(11)3-2-8-4;1-11-6(10)4-5(7)9-3-2-8-4;;1-5(2,3)4;;/h5-9H,1-4H3,(H2,17,19);4-8H,1-3H3,(H2,16,18)(H,19,20);4-7,12-13H,1-3H3;2H,1H3,(H2,8,10);2-3,7,11H,1H3;2-3H,1H3,(H2,7,9);1H4;;;1H2/q;;;;;;;;+1;/p-1/b;;;;7-5-;;;;;.
What are the key properties of sodium;3-amino-5-(4-tert-butylphenyl)pyrazine-2-carboxylic acid;(4-tert-butylphenyl)boronic acid;methane;methyl 3-amino-5-(4-tert-butylphenyl)pyrazine-2-carboxylate;methyl 3-amino-5-chloropyrazine-2-carboxylate;methyl 3-aminopyrazine-2-carboxylate;methyl 4-hydroxy-3-iminopyrazine-2-carboxylate;phosphoryl trichloride;hydroxide?
sodium;3-amino-5-(4-tert-butylphenyl)pyrazine-2-carboxylic acid;(4-tert-butylphenyl)boronic acid;methane;methyl 3-amino-5-(4-tert-butylphenyl)pyrazine-2-carboxylate;methyl 3-amino-5-chloropyrazine-2-carboxylate;methyl 3-aminopyrazine-2-carboxylate;methyl 4-hydroxy-3-iminopyrazine-2-carboxylate;phosphoryl trichloride;hydroxide has a molecular weight of 1453.95 g/mol, XLogP of 6.20, 8 rotatable bonds, 9 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;3-amino-5-(4-tert-butylphenyl)pyrazine-2-carboxylic acid;(4-tert-butylphenyl)boronic acid;methane;methyl 3-amino-5-(4-tert-butylphenyl)pyrazine-2-carboxylate;methyl 3-amino-5-chloropyrazine-2-carboxylate;methyl 3-aminopyrazine-2-carboxylate;methyl 4-hydroxy-3-iminopyrazine-2-carboxylate;phosphoryl trichloride;hydroxide is sourced from PubChem (CID 164952569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).