N-[(3-bromophenyl)methyl]-2-(4-ethyl-2,3-dioxopyrido[2,3-b]pyrazin-1-yl)acetamide

C18H17BrN4O3 — CID 53001112

IUPACN-[(3-bromophenyl)methyl]-2-(4-ethyl-2,3-dioxopyrido[2,3-b]pyrazin-1-yl)acetamide
SMILESCCn1c(=O)c(=O)n(CC(=O)NCc2cccc(Br)c2)c2cccnc21
InChIInChI=1S/C18H17BrN4O3/c1-2-22-16-14(7-4-8-20-16)23(18(26)17(22)25)11-15(24)21-10-12-5-3-6-13(19)9-12/h3-9H,2,10-11H2,1H3,(H,21,24)
InChIKeyCLVBJRUPVUXTOQ-UHFFFAOYSA-N
MW417.26 g/mol
LogP1.66
Rot. Bonds5

About N-[(3-bromophenyl)methyl]-2-(4-ethyl-2,3-dioxopyrido[2,3-b]pyrazin-1-yl)acetamide

N-[(3-bromophenyl)methyl]-2-(4-ethyl-2,3-dioxopyrido[2,3-b]pyrazin-1-yl)acetamide (PubChem CID 53001112) has the molecular formula C18H17BrN4O3 and a molecular weight of 417.26 g/mol. Its IUPAC name is N-[(3-bromophenyl)methyl]-2-(4-ethyl-2,3-dioxopyrido[2,3-b]pyrazin-1-yl)acetamide.

Molecular Properties

Compound NameN-[(3-bromophenyl)methyl]-2-(4-ethyl-2,3-dioxopyrido[2,3-b]pyrazin-1-yl)acetamide
PubChem CID53001112
Molecular FormulaC18H17BrN4O3
Molecular Weight417.26 g/mol
Exact Mass416.05
IUPAC NameN-[(3-bromophenyl)methyl]-2-(4-ethyl-2,3-dioxopyrido[2,3-b]pyrazin-1-yl)acetamide
SMILESCCn1c(=O)c(=O)n(CC(=O)NCc2cccc(Br)c2)c2cccnc21
InChIInChI=1S/C18H17BrN4O3/c1-2-22-16-14(7-4-8-20-16)23(18(26)17(22)25)11-15(24)21-10-12-5-3-6-13(19)9-12/h3-9H,2,10-11H2,1H3,(H,21,24)
InChIKeyCLVBJRUPVUXTOQ-UHFFFAOYSA-N
XLogP1.66
TPSA85.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.26
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[(3-bromophenyl)methyl]-2-(4-ethyl-2,3-dioxopyrido[2,3-b]pyrazin-1-yl)acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromophenyl)methyl]-2-(4-ethyl-2,3-dioxopyrido[2,3-b]pyrazin-1-yl)acetamide?
The IUPAC name of N-[(3-bromophenyl)methyl]-2-(4-ethyl-2,3-dioxopyrido[2,3-b]pyrazin-1-yl)acetamide (CID 53001112) is N-[(3-bromophenyl)methyl]-2-(4-ethyl-2,3-dioxopyrido[2,3-b]pyrazin-1-yl)acetamide.
What is the SMILES notation for N-[(3-bromophenyl)methyl]-2-(4-ethyl-2,3-dioxopyrido[2,3-b]pyrazin-1-yl)acetamide?
The canonical SMILES for N-[(3-bromophenyl)methyl]-2-(4-ethyl-2,3-dioxopyrido[2,3-b]pyrazin-1-yl)acetamide is CCn1c(=O)c(=O)n(CC(=O)NCc2cccc(Br)c2)c2cccnc21.
What is the InChIKey of N-[(3-bromophenyl)methyl]-2-(4-ethyl-2,3-dioxopyrido[2,3-b]pyrazin-1-yl)acetamide?
The InChIKey is CLVBJRUPVUXTOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrN4O3/c1-2-22-16-14(7-4-8-20-16)23(18(26)17(22)25)11-15(24)21-10-12-5-3-6-13(19)9-12/h3-9H,2,10-11H2,1H3,(H,21,24).
What are the key properties of N-[(3-bromophenyl)methyl]-2-(4-ethyl-2,3-dioxopyrido[2,3-b]pyrazin-1-yl)acetamide?
N-[(3-bromophenyl)methyl]-2-(4-ethyl-2,3-dioxopyrido[2,3-b]pyrazin-1-yl)acetamide has a molecular weight of 417.26 g/mol, XLogP of 1.66, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromophenyl)methyl]-2-(4-ethyl-2,3-dioxopyrido[2,3-b]pyrazin-1-yl)acetamide is sourced from PubChem (CID 53001112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).