N-[(4-carbamimidoylphenyl)methyl]-2-[5-chloro-2-oxo-6-phenyl-3-(prop-2-enylamino)pyrazin-1-yl]acetamide

C23H23ClN6O2 — CID 11037740

IUPACN-[(4-carbamimidoylphenyl)methyl]-2-[5-chloro-2-oxo-6-phenyl-3-(prop-2-enylamino)pyrazin-1-yl]acetamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)Cn2c(-c3ccccc3)c(Cl)nc(NCC=C)c2=O)cc1
InChIInChI=1S/C23H23ClN6O2/c1-2-12-27-22-23(32)30(19(20(24)29-22)16-6-4-3-5-7-16)14-18(31)28-13-15-8-10-17(11-9-15)21(25)26/h2-11H,1,12-14H2,(H3,25,26)(H,27,29)(H,28,31)
InChIKeyFLPOCFKBCRVGPY-UHFFFAOYSA-N
MW450.93 g/mol
LogP2.76
Rot. Bonds9

About N-[(4-carbamimidoylphenyl)methyl]-2-[5-chloro-2-oxo-6-phenyl-3-(prop-2-enylamino)pyrazin-1-yl]acetamide

N-[(4-carbamimidoylphenyl)methyl]-2-[5-chloro-2-oxo-6-phenyl-3-(prop-2-enylamino)pyrazin-1-yl]acetamide (PubChem CID 11037740) has the molecular formula C23H23ClN6O2 and a molecular weight of 450.93 g/mol. Its IUPAC name is N-[(4-carbamimidoylphenyl)methyl]-2-[5-chloro-2-oxo-6-phenyl-3-(prop-2-enylamino)pyrazin-1-yl]acetamide.

Molecular Properties

Compound NameN-[(4-carbamimidoylphenyl)methyl]-2-[5-chloro-2-oxo-6-phenyl-3-(prop-2-enylamino)pyrazin-1-yl]acetamide
PubChem CID11037740
Molecular FormulaC23H23ClN6O2
Molecular Weight450.93 g/mol
Exact Mass450.16
IUPAC NameN-[(4-carbamimidoylphenyl)methyl]-2-[5-chloro-2-oxo-6-phenyl-3-(prop-2-enylamino)pyrazin-1-yl]acetamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)Cn2c(-c3ccccc3)c(Cl)nc(NCC=C)c2=O)cc1
InChIInChI=1S/C23H23ClN6O2/c1-2-12-27-22-23(32)30(19(20(24)29-22)16-6-4-3-5-7-16)14-18(31)28-13-15-8-10-17(11-9-15)21(25)26/h2-11H,1,12-14H2,(H3,25,26)(H,27,29)(H,28,31)
InChIKeyFLPOCFKBCRVGPY-UHFFFAOYSA-N
XLogP2.76
TPSA125.89 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.93
LogP ≤ 52.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[(4-carbamimidoylphenyl)methyl]-2-[5-chloro-2-oxo-6-phenyl-3-(prop-2-enylamino)pyrazin-1-yl]acetamide 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 N-[(4-carbamimidoylphenyl)methyl]-2-[5-chloro-2-oxo-6-phenyl-3-(prop-2-enylamino)pyrazin-1-yl]acetamide?
The IUPAC name of N-[(4-carbamimidoylphenyl)methyl]-2-[5-chloro-2-oxo-6-phenyl-3-(prop-2-enylamino)pyrazin-1-yl]acetamide (CID 11037740) is N-[(4-carbamimidoylphenyl)methyl]-2-[5-chloro-2-oxo-6-phenyl-3-(prop-2-enylamino)pyrazin-1-yl]acetamide.
What is the SMILES notation for N-[(4-carbamimidoylphenyl)methyl]-2-[5-chloro-2-oxo-6-phenyl-3-(prop-2-enylamino)pyrazin-1-yl]acetamide?
The canonical SMILES for N-[(4-carbamimidoylphenyl)methyl]-2-[5-chloro-2-oxo-6-phenyl-3-(prop-2-enylamino)pyrazin-1-yl]acetamide is [H]/N=C(\N)c1ccc(CNC(=O)Cn2c(-c3ccccc3)c(Cl)nc(NCC=C)c2=O)cc1.
What is the InChIKey of N-[(4-carbamimidoylphenyl)methyl]-2-[5-chloro-2-oxo-6-phenyl-3-(prop-2-enylamino)pyrazin-1-yl]acetamide?
The InChIKey is FLPOCFKBCRVGPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN6O2/c1-2-12-27-22-23(32)30(19(20(24)29-22)16-6-4-3-5-7-16)14-18(31)28-13-15-8-10-17(11-9-15)21(25)26/h2-11H,1,12-14H2,(H3,25,26)(H,27,29)(H,28,31).
What are the key properties of N-[(4-carbamimidoylphenyl)methyl]-2-[5-chloro-2-oxo-6-phenyl-3-(prop-2-enylamino)pyrazin-1-yl]acetamide?
N-[(4-carbamimidoylphenyl)methyl]-2-[5-chloro-2-oxo-6-phenyl-3-(prop-2-enylamino)pyrazin-1-yl]acetamide has a molecular weight of 450.93 g/mol, XLogP of 2.76, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-carbamimidoylphenyl)methyl]-2-[5-chloro-2-oxo-6-phenyl-3-(prop-2-enylamino)pyrazin-1-yl]acetamide is sourced from PubChem (CID 11037740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).