N-[(4-carbamimidoylphenyl)methyl]-2-[3-chloro-5-(cyclobutylamino)-2-(2-hydroxyphenyl)-6-oxopyrazin-1-yl]acetamide

C24H25ClN6O3 — CID 10939772

IUPACN-[(4-carbamimidoylphenyl)methyl]-2-[3-chloro-5-(cyclobutylamino)-2-(2-hydroxyphenyl)-6-oxopyrazin-1-yl]acetamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)Cn2c(-c3ccccc3O)c(Cl)nc(NC3CCC3)c2=O)cc1
InChIInChI=1S/C24H25ClN6O3/c25-21-20(17-6-1-2-7-18(17)32)31(24(34)23(30-21)29-16-4-3-5-16)13-19(33)28-12-14-8-10-15(11-9-14)22(26)27/h1-2,6-11,16,32H,3-5,12-13H2,(H3,26,27)(H,28,33)(H,29,30)
InChIKeyHARFJUSVYNCZOT-UHFFFAOYSA-N
MW480.96 g/mol
LogP2.83
Rot. Bonds8

About N-[(4-carbamimidoylphenyl)methyl]-2-[3-chloro-5-(cyclobutylamino)-2-(2-hydroxyphenyl)-6-oxopyrazin-1-yl]acetamide

N-[(4-carbamimidoylphenyl)methyl]-2-[3-chloro-5-(cyclobutylamino)-2-(2-hydroxyphenyl)-6-oxopyrazin-1-yl]acetamide (PubChem CID 10939772) has the molecular formula C24H25ClN6O3 and a molecular weight of 480.96 g/mol. Its IUPAC name is N-[(4-carbamimidoylphenyl)methyl]-2-[3-chloro-5-(cyclobutylamino)-2-(2-hydroxyphenyl)-6-oxopyrazin-1-yl]acetamide.

Molecular Properties

Compound NameN-[(4-carbamimidoylphenyl)methyl]-2-[3-chloro-5-(cyclobutylamino)-2-(2-hydroxyphenyl)-6-oxopyrazin-1-yl]acetamide
PubChem CID10939772
Molecular FormulaC24H25ClN6O3
Molecular Weight480.96 g/mol
Exact Mass480.17
IUPAC NameN-[(4-carbamimidoylphenyl)methyl]-2-[3-chloro-5-(cyclobutylamino)-2-(2-hydroxyphenyl)-6-oxopyrazin-1-yl]acetamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)Cn2c(-c3ccccc3O)c(Cl)nc(NC3CCC3)c2=O)cc1
InChIInChI=1S/C24H25ClN6O3/c25-21-20(17-6-1-2-7-18(17)32)31(24(34)23(30-21)29-16-4-3-5-16)13-19(33)28-12-14-8-10-15(11-9-14)22(26)27/h1-2,6-11,16,32H,3-5,12-13H2,(H3,26,27)(H,28,33)(H,29,30)
InChIKeyHARFJUSVYNCZOT-UHFFFAOYSA-N
XLogP2.83
TPSA146.12 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.96
LogP ≤ 52.83
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-carbamimidoylphenyl)methyl]-2-[5-chloro-3-(cyclohexylamino)-2-oxo-6-phenylpyrazin-1-yl]acetamide
CID 10896304
2-[3-(1-adamantylamino)-5-chloro-2-oxo-6-phenylpyrazin-1-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide
CID 11734268
N-[(4-carbamimidoylphenyl)methyl]-2-[5-chloro-2-oxo-6-phenyl-3-(prop-2-enylamino)pyrazin-1-yl]acetamide
CID 11037740
2-[2-benzyl-3-chloro-6-oxo-5-(2-phenylethylamino)pyrazin-1-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide
CID 10951551
N-[(4-carbamimidoylphenyl)methyl]-2-[5-chloro-3-(2-isocyanoethylamino)-2-oxo-6-phenylpyrazin-1-yl]acetamide
CID 20608772
N-[(4-carbamimidoylphenyl)methyl]-2-[5-chloro-3-[2-(dimethylamino)ethylamino]-2-oxo-6-phenylpyrazin-1-yl]acetamide
CID 10885334
N-[(4-carbamimidoylphenyl)methyl]-2-[5-chloro-3-[2-(3-chlorophenyl)ethylamino]-2-oxo-6-phenylpyrazin-1-yl]acetamide
CID 11734310
N-[(4-carbamimidoylphenyl)methyl]-2-[5-chloro-3-[4-(diaminomethylideneamino)butylamino]-2-oxo-6-phenylpyrazin-1-yl]acetamide;trihydrochloride
CID 162332014
(6S,8S)-N-[(4-carbamimidoylphenyl)methyl]-1-chloro-3-(cyclobutylamino)-4-oxo-8-(3-phenylpropyl)-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxamide
CID 10392308
N-[(4-carbamimidoylphenyl)methyl]-2-[5-chloro-3-(2-isocyanoethylamino)-2-oxo-6-phenylpyrazin-1-yl]acetamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione
CID 159627631
[amino-[4-[[[2-[2-(5-aminothiophen-2-yl)-3-chloro-5-(cyclobutylamino)-6-oxopyrazin-1-yl]acetyl]amino]methyl]phenyl]methylidene]azanium;2,2,2-trifluoroacetate
CID 158941025
N-[(4-carbamimidoylphenyl)methyl]-2-[3-(cyclobutylamino)-2-oxo-5-pyridin-3-yl-1-pyridinyl]acetamide
CID 20765797

Frequently Asked Questions

What is the IUPAC name of N-[(4-carbamimidoylphenyl)methyl]-2-[3-chloro-5-(cyclobutylamino)-2-(2-hydroxyphenyl)-6-oxopyrazin-1-yl]acetamide?
The IUPAC name of N-[(4-carbamimidoylphenyl)methyl]-2-[3-chloro-5-(cyclobutylamino)-2-(2-hydroxyphenyl)-6-oxopyrazin-1-yl]acetamide (CID 10939772) is N-[(4-carbamimidoylphenyl)methyl]-2-[3-chloro-5-(cyclobutylamino)-2-(2-hydroxyphenyl)-6-oxopyrazin-1-yl]acetamide.
What is the SMILES notation for N-[(4-carbamimidoylphenyl)methyl]-2-[3-chloro-5-(cyclobutylamino)-2-(2-hydroxyphenyl)-6-oxopyrazin-1-yl]acetamide?
The canonical SMILES for N-[(4-carbamimidoylphenyl)methyl]-2-[3-chloro-5-(cyclobutylamino)-2-(2-hydroxyphenyl)-6-oxopyrazin-1-yl]acetamide is [H]/N=C(\N)c1ccc(CNC(=O)Cn2c(-c3ccccc3O)c(Cl)nc(NC3CCC3)c2=O)cc1.
What is the InChIKey of N-[(4-carbamimidoylphenyl)methyl]-2-[3-chloro-5-(cyclobutylamino)-2-(2-hydroxyphenyl)-6-oxopyrazin-1-yl]acetamide?
The InChIKey is HARFJUSVYNCZOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN6O3/c25-21-20(17-6-1-2-7-18(17)32)31(24(34)23(30-21)29-16-4-3-5-16)13-19(33)28-12-14-8-10-15(11-9-14)22(26)27/h1-2,6-11,16,32H,3-5,12-13H2,(H3,26,27)(H,28,33)(H,29,30).
What are the key properties of N-[(4-carbamimidoylphenyl)methyl]-2-[3-chloro-5-(cyclobutylamino)-2-(2-hydroxyphenyl)-6-oxopyrazin-1-yl]acetamide?
N-[(4-carbamimidoylphenyl)methyl]-2-[3-chloro-5-(cyclobutylamino)-2-(2-hydroxyphenyl)-6-oxopyrazin-1-yl]acetamide has a molecular weight of 480.96 g/mol, XLogP of 2.83, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-carbamimidoylphenyl)methyl]-2-[3-chloro-5-(cyclobutylamino)-2-(2-hydroxyphenyl)-6-oxopyrazin-1-yl]acetamide is sourced from PubChem (CID 10939772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).