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

C23H25ClN6O2 — CID 11123270

IUPACN-[(4-carbamimidoylphenyl)methyl]-2-[5-chloro-2-oxo-6-phenyl-3-(propan-2-ylamino)pyrazin-1-yl]acetamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)Cn2c(-c3ccccc3)c(Cl)nc(NC(C)C)c2=O)cc1
InChIInChI=1S/C23H25ClN6O2/c1-14(2)28-22-23(32)30(19(20(24)29-22)16-6-4-3-5-7-16)13-18(31)27-12-15-8-10-17(11-9-15)21(25)26/h3-11,14H,12-13H2,1-2H3,(H3,25,26)(H,27,31)(H,28,29)
InChIKeyIMDXFNQHUOXZGL-UHFFFAOYSA-N
MW452.95 g/mol
LogP2.98
Rot. Bonds8

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

N-[(4-carbamimidoylphenyl)methyl]-2-[5-chloro-2-oxo-6-phenyl-3-(propan-2-ylamino)pyrazin-1-yl]acetamide (PubChem CID 11123270) has the molecular formula C23H25ClN6O2 and a molecular weight of 452.95 g/mol. Its IUPAC name is N-[(4-carbamimidoylphenyl)methyl]-2-[5-chloro-2-oxo-6-phenyl-3-(propan-2-ylamino)pyrazin-1-yl]acetamide.

Molecular Properties

Compound NameN-[(4-carbamimidoylphenyl)methyl]-2-[5-chloro-2-oxo-6-phenyl-3-(propan-2-ylamino)pyrazin-1-yl]acetamide
PubChem CID11123270
Molecular FormulaC23H25ClN6O2
Molecular Weight452.95 g/mol
Exact Mass452.17
IUPAC NameN-[(4-carbamimidoylphenyl)methyl]-2-[5-chloro-2-oxo-6-phenyl-3-(propan-2-ylamino)pyrazin-1-yl]acetamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)Cn2c(-c3ccccc3)c(Cl)nc(NC(C)C)c2=O)cc1
InChIInChI=1S/C23H25ClN6O2/c1-14(2)28-22-23(32)30(19(20(24)29-22)16-6-4-3-5-7-16)13-18(31)27-12-15-8-10-17(11-9-15)21(25)26/h3-11,14H,12-13H2,1-2H3,(H3,25,26)(H,27,31)(H,28,29)
InChIKeyIMDXFNQHUOXZGL-UHFFFAOYSA-N
XLogP2.98
TPSA125.89 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.95
LogP ≤ 52.98
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'}

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Frequently Asked Questions

What is the IUPAC name of N-[(4-carbamimidoylphenyl)methyl]-2-[5-chloro-2-oxo-6-phenyl-3-(propan-2-ylamino)pyrazin-1-yl]acetamide?
The IUPAC name of N-[(4-carbamimidoylphenyl)methyl]-2-[5-chloro-2-oxo-6-phenyl-3-(propan-2-ylamino)pyrazin-1-yl]acetamide (CID 11123270) is N-[(4-carbamimidoylphenyl)methyl]-2-[5-chloro-2-oxo-6-phenyl-3-(propan-2-ylamino)pyrazin-1-yl]acetamide.
What is the SMILES notation for N-[(4-carbamimidoylphenyl)methyl]-2-[5-chloro-2-oxo-6-phenyl-3-(propan-2-ylamino)pyrazin-1-yl]acetamide?
The canonical SMILES for N-[(4-carbamimidoylphenyl)methyl]-2-[5-chloro-2-oxo-6-phenyl-3-(propan-2-ylamino)pyrazin-1-yl]acetamide is [H]/N=C(\N)c1ccc(CNC(=O)Cn2c(-c3ccccc3)c(Cl)nc(NC(C)C)c2=O)cc1.
What is the InChIKey of N-[(4-carbamimidoylphenyl)methyl]-2-[5-chloro-2-oxo-6-phenyl-3-(propan-2-ylamino)pyrazin-1-yl]acetamide?
The InChIKey is IMDXFNQHUOXZGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN6O2/c1-14(2)28-22-23(32)30(19(20(24)29-22)16-6-4-3-5-7-16)13-18(31)27-12-15-8-10-17(11-9-15)21(25)26/h3-11,14H,12-13H2,1-2H3,(H3,25,26)(H,27,31)(H,28,29).
What are the key properties of N-[(4-carbamimidoylphenyl)methyl]-2-[5-chloro-2-oxo-6-phenyl-3-(propan-2-ylamino)pyrazin-1-yl]acetamide?
N-[(4-carbamimidoylphenyl)methyl]-2-[5-chloro-2-oxo-6-phenyl-3-(propan-2-ylamino)pyrazin-1-yl]acetamide has a molecular weight of 452.95 g/mol, XLogP of 2.98, 8 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-(propan-2-ylamino)pyrazin-1-yl]acetamide is sourced from PubChem (CID 11123270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).