4-[(E)-4-[2-(3-aminophenyl)-3-chloro-6-oxo-5-(propan-2-ylamino)pyrazin-1-yl]but-2-enyl]benzenecarboximidamide

C24H27ClN6O — CID 20802965

IUPAC4-[(E)-4-[2-(3-aminophenyl)-3-chloro-6-oxo-5-(propan-2-ylamino)pyrazin-1-yl]but-2-enyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(C/C=C/Cn2c(-c3cccc(N)c3)c(Cl)nc(NC(C)C)c2=O)cc1
InChIInChI=1S/C24H27ClN6O/c1-15(2)29-23-24(32)31(20(21(25)30-23)18-7-5-8-19(26)14-18)13-4-3-6-16-9-11-17(12-10-16)22(27)28/h3-5,7-12,14-15H,6,13,26H2,1-2H3,(H3,27,28)(H,29,30)/b4-3+
InChIKeyMEMHGBHZFHZETL-ONEGZZNKSA-N
MW450.97 g/mol
LogP4.05
Rot. Bonds8

About 4-[(E)-4-[2-(3-aminophenyl)-3-chloro-6-oxo-5-(propan-2-ylamino)pyrazin-1-yl]but-2-enyl]benzenecarboximidamide

4-[(E)-4-[2-(3-aminophenyl)-3-chloro-6-oxo-5-(propan-2-ylamino)pyrazin-1-yl]but-2-enyl]benzenecarboximidamide (PubChem CID 20802965) has the molecular formula C24H27ClN6O and a molecular weight of 450.97 g/mol. Its IUPAC name is 4-[(E)-4-[2-(3-aminophenyl)-3-chloro-6-oxo-5-(propan-2-ylamino)pyrazin-1-yl]but-2-enyl]benzenecarboximidamide.

Molecular Properties

Compound Name4-[(E)-4-[2-(3-aminophenyl)-3-chloro-6-oxo-5-(propan-2-ylamino)pyrazin-1-yl]but-2-enyl]benzenecarboximidamide
PubChem CID20802965
Molecular FormulaC24H27ClN6O
Molecular Weight450.97 g/mol
Exact Mass450.19
IUPAC Name4-[(E)-4-[2-(3-aminophenyl)-3-chloro-6-oxo-5-(propan-2-ylamino)pyrazin-1-yl]but-2-enyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(C/C=C/Cn2c(-c3cccc(N)c3)c(Cl)nc(NC(C)C)c2=O)cc1
InChIInChI=1S/C24H27ClN6O/c1-15(2)29-23-24(32)31(20(21(25)30-23)18-7-5-8-19(26)14-18)13-4-3-6-16-9-11-17(12-10-16)22(27)28/h3-5,7-12,14-15H,6,13,26H2,1-2H3,(H3,27,28)(H,29,30)/b4-3+
InChIKeyMEMHGBHZFHZETL-ONEGZZNKSA-N
XLogP4.05
TPSA122.81 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.97
LogP ≤ 54.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-4-[2-(3-aminophenyl)-3-chloro-6-oxo-5-(propan-2-ylamino)pyrazin-1-yl]but-2-enyl]benzenecarboximidamide?
The IUPAC name of 4-[(E)-4-[2-(3-aminophenyl)-3-chloro-6-oxo-5-(propan-2-ylamino)pyrazin-1-yl]but-2-enyl]benzenecarboximidamide (CID 20802965) is 4-[(E)-4-[2-(3-aminophenyl)-3-chloro-6-oxo-5-(propan-2-ylamino)pyrazin-1-yl]but-2-enyl]benzenecarboximidamide.
What is the SMILES notation for 4-[(E)-4-[2-(3-aminophenyl)-3-chloro-6-oxo-5-(propan-2-ylamino)pyrazin-1-yl]but-2-enyl]benzenecarboximidamide?
The canonical SMILES for 4-[(E)-4-[2-(3-aminophenyl)-3-chloro-6-oxo-5-(propan-2-ylamino)pyrazin-1-yl]but-2-enyl]benzenecarboximidamide is [H]/N=C(\N)c1ccc(C/C=C/Cn2c(-c3cccc(N)c3)c(Cl)nc(NC(C)C)c2=O)cc1.
What is the InChIKey of 4-[(E)-4-[2-(3-aminophenyl)-3-chloro-6-oxo-5-(propan-2-ylamino)pyrazin-1-yl]but-2-enyl]benzenecarboximidamide?
The InChIKey is MEMHGBHZFHZETL-ONEGZZNKSA-N. The full InChI is InChI=1S/C24H27ClN6O/c1-15(2)29-23-24(32)31(20(21(25)30-23)18-7-5-8-19(26)14-18)13-4-3-6-16-9-11-17(12-10-16)22(27)28/h3-5,7-12,14-15H,6,13,26H2,1-2H3,(H3,27,28)(H,29,30)/b4-3+.
What are the key properties of 4-[(E)-4-[2-(3-aminophenyl)-3-chloro-6-oxo-5-(propan-2-ylamino)pyrazin-1-yl]but-2-enyl]benzenecarboximidamide?
4-[(E)-4-[2-(3-aminophenyl)-3-chloro-6-oxo-5-(propan-2-ylamino)pyrazin-1-yl]but-2-enyl]benzenecarboximidamide has a molecular weight of 450.97 g/mol, XLogP of 4.05, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-4-[2-(3-aminophenyl)-3-chloro-6-oxo-5-(propan-2-ylamino)pyrazin-1-yl]but-2-enyl]benzenecarboximidamide is sourced from PubChem (CID 20802965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).