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

C23H25ClN6O2 — CID 10917410

IUPACN-[(4-carbamimidoylphenyl)methyl]-2-[3-chloro-2-methyl-6-oxo-5-(2-phenylethylamino)pyrazin-1-yl]acetamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)Cn2c(C)c(Cl)nc(NCCc3ccccc3)c2=O)cc1
InChIInChI=1S/C23H25ClN6O2/c1-15-20(24)29-22(27-12-11-16-5-3-2-4-6-16)23(32)30(15)14-19(31)28-13-17-7-9-18(10-8-17)21(25)26/h2-10H,11-14H2,1H3,(H3,25,26)(H,27,29)(H,28,31)
InChIKeyVJQFUBOLPKNJHK-UHFFFAOYSA-N
MW452.95 g/mol
LogP2.46
Rot. Bonds9

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

N-[(4-carbamimidoylphenyl)methyl]-2-[3-chloro-2-methyl-6-oxo-5-(2-phenylethylamino)pyrazin-1-yl]acetamide (PubChem CID 10917410) has the molecular formula C23H25ClN6O2 and a molecular weight of 452.95 g/mol. Its IUPAC name is N-[(4-carbamimidoylphenyl)methyl]-2-[3-chloro-2-methyl-6-oxo-5-(2-phenylethylamino)pyrazin-1-yl]acetamide.

Molecular Properties

Compound NameN-[(4-carbamimidoylphenyl)methyl]-2-[3-chloro-2-methyl-6-oxo-5-(2-phenylethylamino)pyrazin-1-yl]acetamide
PubChem CID10917410
Molecular FormulaC23H25ClN6O2
Molecular Weight452.95 g/mol
Exact Mass452.17
IUPAC NameN-[(4-carbamimidoylphenyl)methyl]-2-[3-chloro-2-methyl-6-oxo-5-(2-phenylethylamino)pyrazin-1-yl]acetamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)Cn2c(C)c(Cl)nc(NCCc3ccccc3)c2=O)cc1
InChIInChI=1S/C23H25ClN6O2/c1-15-20(24)29-22(27-12-11-16-5-3-2-4-6-16)23(32)30(15)14-19(31)28-13-17-7-9-18(10-8-17)21(25)26/h2-10H,11-14H2,1H3,(H3,25,26)(H,27,29)(H,28,31)
InChIKeyVJQFUBOLPKNJHK-UHFFFAOYSA-N
XLogP2.46
TPSA125.89 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.95
LogP ≤ 52.46
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-[3-chloro-2-methyl-6-oxo-5-(2-phenylethylamino)pyrazin-1-yl]acetamide?
The IUPAC name of N-[(4-carbamimidoylphenyl)methyl]-2-[3-chloro-2-methyl-6-oxo-5-(2-phenylethylamino)pyrazin-1-yl]acetamide (CID 10917410) is N-[(4-carbamimidoylphenyl)methyl]-2-[3-chloro-2-methyl-6-oxo-5-(2-phenylethylamino)pyrazin-1-yl]acetamide.
What is the SMILES notation for N-[(4-carbamimidoylphenyl)methyl]-2-[3-chloro-2-methyl-6-oxo-5-(2-phenylethylamino)pyrazin-1-yl]acetamide?
The canonical SMILES for N-[(4-carbamimidoylphenyl)methyl]-2-[3-chloro-2-methyl-6-oxo-5-(2-phenylethylamino)pyrazin-1-yl]acetamide is [H]/N=C(\N)c1ccc(CNC(=O)Cn2c(C)c(Cl)nc(NCCc3ccccc3)c2=O)cc1.
What is the InChIKey of N-[(4-carbamimidoylphenyl)methyl]-2-[3-chloro-2-methyl-6-oxo-5-(2-phenylethylamino)pyrazin-1-yl]acetamide?
The InChIKey is VJQFUBOLPKNJHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN6O2/c1-15-20(24)29-22(27-12-11-16-5-3-2-4-6-16)23(32)30(15)14-19(31)28-13-17-7-9-18(10-8-17)21(25)26/h2-10H,11-14H2,1H3,(H3,25,26)(H,27,29)(H,28,31).
What are the key properties of N-[(4-carbamimidoylphenyl)methyl]-2-[3-chloro-2-methyl-6-oxo-5-(2-phenylethylamino)pyrazin-1-yl]acetamide?
N-[(4-carbamimidoylphenyl)methyl]-2-[3-chloro-2-methyl-6-oxo-5-(2-phenylethylamino)pyrazin-1-yl]acetamide has a molecular weight of 452.95 g/mol, XLogP of 2.46, 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-[3-chloro-2-methyl-6-oxo-5-(2-phenylethylamino)pyrazin-1-yl]acetamide is sourced from PubChem (CID 10917410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).