N-[(5-chloro-2-methoxyphenyl)methyl]-2-[6-chloro-3-[2-(1-oxidopyridin-1-ium-2-yl)ethylamino]-2-oxopyrazin-1-yl]acetamide

C21H21Cl2N5O4 — CID 53323724

IUPACN-[(5-chloro-2-methoxyphenyl)methyl]-2-[6-chloro-3-[2-(1-oxidopyridin-1-ium-2-yl)ethylamino]-2-oxopyrazin-1-yl]acetamide
SMILESCOc1ccc(Cl)cc1CNC(=O)Cn1c(Cl)cnc(NCCc2cccc[n+]2[O-])c1=O
InChIInChI=1S/C21H21Cl2N5O4/c1-32-17-6-5-15(22)10-14(17)11-25-19(29)13-27-18(23)12-26-20(21(27)30)24-8-7-16-4-2-3-9-28(16)31/h2-6,9-10,12H,7-8,11,13H2,1H3,(H,24,26)(H,25,29)
InChIKeySQXKUYCIGDAPCU-UHFFFAOYSA-N
MW478.34 g/mol
LogP2.16
Rot. Bonds9

About N-[(5-chloro-2-methoxyphenyl)methyl]-2-[6-chloro-3-[2-(1-oxidopyridin-1-ium-2-yl)ethylamino]-2-oxopyrazin-1-yl]acetamide

N-[(5-chloro-2-methoxyphenyl)methyl]-2-[6-chloro-3-[2-(1-oxidopyridin-1-ium-2-yl)ethylamino]-2-oxopyrazin-1-yl]acetamide (PubChem CID 53323724) has the molecular formula C21H21Cl2N5O4 and a molecular weight of 478.34 g/mol. Its IUPAC name is N-[(5-chloro-2-methoxyphenyl)methyl]-2-[6-chloro-3-[2-(1-oxidopyridin-1-ium-2-yl)ethylamino]-2-oxopyrazin-1-yl]acetamide.

Molecular Properties

Compound NameN-[(5-chloro-2-methoxyphenyl)methyl]-2-[6-chloro-3-[2-(1-oxidopyridin-1-ium-2-yl)ethylamino]-2-oxopyrazin-1-yl]acetamide
PubChem CID53323724
Molecular FormulaC21H21Cl2N5O4
Molecular Weight478.34 g/mol
Exact Mass477.10
IUPAC NameN-[(5-chloro-2-methoxyphenyl)methyl]-2-[6-chloro-3-[2-(1-oxidopyridin-1-ium-2-yl)ethylamino]-2-oxopyrazin-1-yl]acetamide
SMILESCOc1ccc(Cl)cc1CNC(=O)Cn1c(Cl)cnc(NCCc2cccc[n+]2[O-])c1=O
InChIInChI=1S/C21H21Cl2N5O4/c1-32-17-6-5-15(22)10-14(17)11-25-19(29)13-27-18(23)12-26-20(21(27)30)24-8-7-16-4-2-3-9-28(16)31/h2-6,9-10,12H,7-8,11,13H2,1H3,(H,24,26)(H,25,29)
InChIKeySQXKUYCIGDAPCU-UHFFFAOYSA-N
XLogP2.16
TPSA112.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.34
LogP ≤ 52.16
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of N-[(5-chloro-2-methoxyphenyl)methyl]-2-[6-chloro-3-[2-(1-oxidopyridin-1-ium-2-yl)ethylamino]-2-oxopyrazin-1-yl]acetamide?
The IUPAC name of N-[(5-chloro-2-methoxyphenyl)methyl]-2-[6-chloro-3-[2-(1-oxidopyridin-1-ium-2-yl)ethylamino]-2-oxopyrazin-1-yl]acetamide (CID 53323724) is N-[(5-chloro-2-methoxyphenyl)methyl]-2-[6-chloro-3-[2-(1-oxidopyridin-1-ium-2-yl)ethylamino]-2-oxopyrazin-1-yl]acetamide.
What is the SMILES notation for N-[(5-chloro-2-methoxyphenyl)methyl]-2-[6-chloro-3-[2-(1-oxidopyridin-1-ium-2-yl)ethylamino]-2-oxopyrazin-1-yl]acetamide?
The canonical SMILES for N-[(5-chloro-2-methoxyphenyl)methyl]-2-[6-chloro-3-[2-(1-oxidopyridin-1-ium-2-yl)ethylamino]-2-oxopyrazin-1-yl]acetamide is COc1ccc(Cl)cc1CNC(=O)Cn1c(Cl)cnc(NCCc2cccc[n+]2[O-])c1=O.
What is the InChIKey of N-[(5-chloro-2-methoxyphenyl)methyl]-2-[6-chloro-3-[2-(1-oxidopyridin-1-ium-2-yl)ethylamino]-2-oxopyrazin-1-yl]acetamide?
The InChIKey is SQXKUYCIGDAPCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21Cl2N5O4/c1-32-17-6-5-15(22)10-14(17)11-25-19(29)13-27-18(23)12-26-20(21(27)30)24-8-7-16-4-2-3-9-28(16)31/h2-6,9-10,12H,7-8,11,13H2,1H3,(H,24,26)(H,25,29).
What are the key properties of N-[(5-chloro-2-methoxyphenyl)methyl]-2-[6-chloro-3-[2-(1-oxidopyridin-1-ium-2-yl)ethylamino]-2-oxopyrazin-1-yl]acetamide?
N-[(5-chloro-2-methoxyphenyl)methyl]-2-[6-chloro-3-[2-(1-oxidopyridin-1-ium-2-yl)ethylamino]-2-oxopyrazin-1-yl]acetamide has a molecular weight of 478.34 g/mol, XLogP of 2.16, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chloro-2-methoxyphenyl)methyl]-2-[6-chloro-3-[2-(1-oxidopyridin-1-ium-2-yl)ethylamino]-2-oxopyrazin-1-yl]acetamide is sourced from PubChem (CID 53323724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).