2-[6-chloro-3-[2-(1-oxidopyridin-1-ium-2-yl)ethylamino]-2-oxopyrazin-1-yl]-N-(2-hydroxy-1-phenylethyl)acetamide

C21H22ClN5O4 — CID 18741268

IUPAC2-[6-chloro-3-[2-(1-oxidopyridin-1-ium-2-yl)ethylamino]-2-oxopyrazin-1-yl]-N-(2-hydroxy-1-phenylethyl)acetamide
SMILESO=C(Cn1c(Cl)cnc(NCCc2cccc[n+]2[O-])c1=O)NC(CO)c1ccccc1
InChIInChI=1S/C21H22ClN5O4/c22-18-12-24-20(23-10-9-16-8-4-5-11-27(16)31)21(30)26(18)13-19(29)25-17(14-28)15-6-2-1-3-7-15/h1-8,11-12,17,28H,9-10,13-14H2,(H,23,24)(H,25,29)
InChIKeySLGHVPZSPQXVFS-UHFFFAOYSA-N
MW443.89 g/mol
LogP1.03
Rot. Bonds9

About 2-[6-chloro-3-[2-(1-oxidopyridin-1-ium-2-yl)ethylamino]-2-oxopyrazin-1-yl]-N-(2-hydroxy-1-phenylethyl)acetamide

2-[6-chloro-3-[2-(1-oxidopyridin-1-ium-2-yl)ethylamino]-2-oxopyrazin-1-yl]-N-(2-hydroxy-1-phenylethyl)acetamide (PubChem CID 18741268) has the molecular formula C21H22ClN5O4 and a molecular weight of 443.89 g/mol. Its IUPAC name is 2-[6-chloro-3-[2-(1-oxidopyridin-1-ium-2-yl)ethylamino]-2-oxopyrazin-1-yl]-N-(2-hydroxy-1-phenylethyl)acetamide.

Molecular Properties

Compound Name2-[6-chloro-3-[2-(1-oxidopyridin-1-ium-2-yl)ethylamino]-2-oxopyrazin-1-yl]-N-(2-hydroxy-1-phenylethyl)acetamide
PubChem CID18741268
Molecular FormulaC21H22ClN5O4
Molecular Weight443.89 g/mol
Exact Mass443.14
IUPAC Name2-[6-chloro-3-[2-(1-oxidopyridin-1-ium-2-yl)ethylamino]-2-oxopyrazin-1-yl]-N-(2-hydroxy-1-phenylethyl)acetamide
SMILESO=C(Cn1c(Cl)cnc(NCCc2cccc[n+]2[O-])c1=O)NC(CO)c1ccccc1
InChIInChI=1S/C21H22ClN5O4/c22-18-12-24-20(23-10-9-16-8-4-5-11-27(16)31)21(30)26(18)13-19(29)25-17(14-28)15-6-2-1-3-7-15/h1-8,11-12,17,28H,9-10,13-14H2,(H,23,24)(H,25,29)
InChIKeySLGHVPZSPQXVFS-UHFFFAOYSA-N
XLogP1.03
TPSA123.19 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.89
LogP ≤ 51.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

N-[[2-(2-aminoethyl)phenyl]methyl]-2-[6-chloro-3-[[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]amino]-2-oxopyrazin-1-yl]acetamide;dihydrochloride
CID 173254035
N-[(1R)-2-hydroxy-1-phenylethyl]-2-(6-oxo-3-phenylpyridazin-1-yl)acetamide
CID 124615249
2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-N-[(1S)-1-phenylbutyl]acetamide
CID 7518837
N-[(1S)-2-hydroxy-1-phenylethyl]-2-(4-oxoquinolin-1-yl)acetamide
CID 110001825
1-chloro-N-[(1S)-2-hydroxy-1-phenylethyl]-2H-imidazo[1,5-a]pyridin-4-ium-3-carboxamide
CID 58024052
2-(2-fluorophenyl)sulfanyl-N-[(1R)-2-hydroxy-1-phenylethyl]acetamide
CID 103944451
2-(4-chlorophenyl)-N-[(1R)-2-hydroxy-1-phenylethyl]acetamide
CID 39394106
5-chloro-N-[(1R)-2-hydroxy-1-phenylethyl]pentanamide
CID 107862734
N-[1-(4-chlorophenyl)-2-hydroxyethyl]-2-(2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 110004268
N-[(1R)-2-hydroxy-1-phenylethyl]-2-methylsulfanylacetamide
CID 103944553
N-[(1R)-2-hydroxy-1-phenylethyl]-3-methyl-3-phenylbutanamide
CID 139254557
N-[(1R)-2-hydroxy-1-phenylethyl]-2-(7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetamide
CID 100909973

Frequently Asked Questions

What is the IUPAC name of 2-[6-chloro-3-[2-(1-oxidopyridin-1-ium-2-yl)ethylamino]-2-oxopyrazin-1-yl]-N-(2-hydroxy-1-phenylethyl)acetamide?
The IUPAC name of 2-[6-chloro-3-[2-(1-oxidopyridin-1-ium-2-yl)ethylamino]-2-oxopyrazin-1-yl]-N-(2-hydroxy-1-phenylethyl)acetamide (CID 18741268) is 2-[6-chloro-3-[2-(1-oxidopyridin-1-ium-2-yl)ethylamino]-2-oxopyrazin-1-yl]-N-(2-hydroxy-1-phenylethyl)acetamide.
What is the SMILES notation for 2-[6-chloro-3-[2-(1-oxidopyridin-1-ium-2-yl)ethylamino]-2-oxopyrazin-1-yl]-N-(2-hydroxy-1-phenylethyl)acetamide?
The canonical SMILES for 2-[6-chloro-3-[2-(1-oxidopyridin-1-ium-2-yl)ethylamino]-2-oxopyrazin-1-yl]-N-(2-hydroxy-1-phenylethyl)acetamide is O=C(Cn1c(Cl)cnc(NCCc2cccc[n+]2[O-])c1=O)NC(CO)c1ccccc1.
What is the InChIKey of 2-[6-chloro-3-[2-(1-oxidopyridin-1-ium-2-yl)ethylamino]-2-oxopyrazin-1-yl]-N-(2-hydroxy-1-phenylethyl)acetamide?
The InChIKey is SLGHVPZSPQXVFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN5O4/c22-18-12-24-20(23-10-9-16-8-4-5-11-27(16)31)21(30)26(18)13-19(29)25-17(14-28)15-6-2-1-3-7-15/h1-8,11-12,17,28H,9-10,13-14H2,(H,23,24)(H,25,29).
What are the key properties of 2-[6-chloro-3-[2-(1-oxidopyridin-1-ium-2-yl)ethylamino]-2-oxopyrazin-1-yl]-N-(2-hydroxy-1-phenylethyl)acetamide?
2-[6-chloro-3-[2-(1-oxidopyridin-1-ium-2-yl)ethylamino]-2-oxopyrazin-1-yl]-N-(2-hydroxy-1-phenylethyl)acetamide has a molecular weight of 443.89 g/mol, XLogP of 1.03, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-chloro-3-[2-(1-oxidopyridin-1-ium-2-yl)ethylamino]-2-oxopyrazin-1-yl]-N-(2-hydroxy-1-phenylethyl)acetamide is sourced from PubChem (CID 18741268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).