[4-(methylaminomethyl)benzenecarboximidoyl] 3-amino-6-[4-(4-hydroxybutan-2-ylsulfinyl)phenyl]pyrazine-2-carboximidate

C24H28N6O3S — CID 89022604

IUPAC[4-(methylaminomethyl)benzenecarboximidoyl] 3-amino-6-[4-(4-hydroxybutan-2-ylsulfinyl)phenyl]pyrazine-2-carboximidate
SMILES[H]/N=C(\O/C(=N/[H])c1ccc(CNC)cc1)c1nc(-c2ccc(S(=O)C(C)CCO)cc2)cnc1N
InChIInChI=1S/C24H28N6O3S/c1-15(11-12-31)34(32)19-9-7-17(8-10-19)20-14-29-22(25)21(30-20)24(27)33-23(26)18-5-3-16(4-6-18)13-28-2/h3-10,14-15,26-28,31H,11-13H2,1-2H3,(H2,25,29)/b26-23+,27-24-
InChIKeyRPJZPQZBGKXNBC-YZYVWJRPSA-N
MW480.59 g/mol
LogP2.69
Rot. Bonds9

About [4-(methylaminomethyl)benzenecarboximidoyl] 3-amino-6-[4-(4-hydroxybutan-2-ylsulfinyl)phenyl]pyrazine-2-carboximidate

[4-(methylaminomethyl)benzenecarboximidoyl] 3-amino-6-[4-(4-hydroxybutan-2-ylsulfinyl)phenyl]pyrazine-2-carboximidate (PubChem CID 89022604) has the molecular formula C24H28N6O3S and a molecular weight of 480.59 g/mol. Its IUPAC name is [4-(methylaminomethyl)benzenecarboximidoyl] 3-amino-6-[4-(4-hydroxybutan-2-ylsulfinyl)phenyl]pyrazine-2-carboximidate.

Molecular Properties

Compound Name[4-(methylaminomethyl)benzenecarboximidoyl] 3-amino-6-[4-(4-hydroxybutan-2-ylsulfinyl)phenyl]pyrazine-2-carboximidate
PubChem CID89022604
Molecular FormulaC24H28N6O3S
Molecular Weight480.59 g/mol
Exact Mass480.19
IUPAC Name[4-(methylaminomethyl)benzenecarboximidoyl] 3-amino-6-[4-(4-hydroxybutan-2-ylsulfinyl)phenyl]pyrazine-2-carboximidate
SMILES[H]/N=C(\O/C(=N/[H])c1ccc(CNC)cc1)c1nc(-c2ccc(S(=O)C(C)CCO)cc2)cnc1N
InChIInChI=1S/C24H28N6O3S/c1-15(11-12-31)34(32)19-9-7-17(8-10-19)20-14-29-22(25)21(30-20)24(27)33-23(26)18-5-3-16(4-6-18)13-28-2/h3-10,14-15,26-28,31H,11-13H2,1-2H3,(H2,25,29)/b26-23+,27-24-
InChIKeyRPJZPQZBGKXNBC-YZYVWJRPSA-N
XLogP2.69
TPSA158.06 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.59
LogP ≤ 52.69
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-(methylaminomethyl)benzenecarboximidoyl] 3-amino-6-[4-(4-hydroxybutan-2-ylsulfinyl)phenyl]pyrazine-2-carboximidate?
The IUPAC name of [4-(methylaminomethyl)benzenecarboximidoyl] 3-amino-6-[4-(4-hydroxybutan-2-ylsulfinyl)phenyl]pyrazine-2-carboximidate (CID 89022604) is [4-(methylaminomethyl)benzenecarboximidoyl] 3-amino-6-[4-(4-hydroxybutan-2-ylsulfinyl)phenyl]pyrazine-2-carboximidate.
What is the SMILES notation for [4-(methylaminomethyl)benzenecarboximidoyl] 3-amino-6-[4-(4-hydroxybutan-2-ylsulfinyl)phenyl]pyrazine-2-carboximidate?
The canonical SMILES for [4-(methylaminomethyl)benzenecarboximidoyl] 3-amino-6-[4-(4-hydroxybutan-2-ylsulfinyl)phenyl]pyrazine-2-carboximidate is [H]/N=C(\O/C(=N/[H])c1ccc(CNC)cc1)c1nc(-c2ccc(S(=O)C(C)CCO)cc2)cnc1N.
What is the InChIKey of [4-(methylaminomethyl)benzenecarboximidoyl] 3-amino-6-[4-(4-hydroxybutan-2-ylsulfinyl)phenyl]pyrazine-2-carboximidate?
The InChIKey is RPJZPQZBGKXNBC-YZYVWJRPSA-N. The full InChI is InChI=1S/C24H28N6O3S/c1-15(11-12-31)34(32)19-9-7-17(8-10-19)20-14-29-22(25)21(30-20)24(27)33-23(26)18-5-3-16(4-6-18)13-28-2/h3-10,14-15,26-28,31H,11-13H2,1-2H3,(H2,25,29)/b26-23+,27-24-.
What are the key properties of [4-(methylaminomethyl)benzenecarboximidoyl] 3-amino-6-[4-(4-hydroxybutan-2-ylsulfinyl)phenyl]pyrazine-2-carboximidate?
[4-(methylaminomethyl)benzenecarboximidoyl] 3-amino-6-[4-(4-hydroxybutan-2-ylsulfinyl)phenyl]pyrazine-2-carboximidate has a molecular weight of 480.59 g/mol, XLogP of 2.69, 9 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(methylaminomethyl)benzenecarboximidoyl] 3-amino-6-[4-(4-hydroxybutan-2-ylsulfinyl)phenyl]pyrazine-2-carboximidate is sourced from PubChem (CID 89022604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).