1-[3-[(4-methoxyphenyl)methylamino]pyrazin-2-yl]pentane-1,3-dione

C17H19N3O3 — CID 176616355

IUPAC1-[3-[(4-methoxyphenyl)methylamino]pyrazin-2-yl]pentane-1,3-dione
SMILESCCC(=O)CC(=O)c1nccnc1NCc1ccc(OC)cc1
InChIInChI=1S/C17H19N3O3/c1-3-13(21)10-15(22)16-17(19-9-8-18-16)20-11-12-4-6-14(23-2)7-5-12/h4-9H,3,10-11H2,1-2H3,(H,19,20)
InChIKeyJQMCHXZTOYVFPC-UHFFFAOYSA-N
MW313.36 g/mol
LogP2.65
Rot. Bonds8

About 1-[3-[(4-methoxyphenyl)methylamino]pyrazin-2-yl]pentane-1,3-dione

1-[3-[(4-methoxyphenyl)methylamino]pyrazin-2-yl]pentane-1,3-dione (PubChem CID 176616355) has the molecular formula C17H19N3O3 and a molecular weight of 313.36 g/mol. Its IUPAC name is 1-[3-[(4-methoxyphenyl)methylamino]pyrazin-2-yl]pentane-1,3-dione.

Molecular Properties

Compound Name1-[3-[(4-methoxyphenyl)methylamino]pyrazin-2-yl]pentane-1,3-dione
PubChem CID176616355
Molecular FormulaC17H19N3O3
Molecular Weight313.36 g/mol
Exact Mass313.14
IUPAC Name1-[3-[(4-methoxyphenyl)methylamino]pyrazin-2-yl]pentane-1,3-dione
SMILESCCC(=O)CC(=O)c1nccnc1NCc1ccc(OC)cc1
InChIInChI=1S/C17H19N3O3/c1-3-13(21)10-15(22)16-17(19-9-8-18-16)20-11-12-4-6-14(23-2)7-5-12/h4-9H,3,10-11H2,1-2H3,(H,19,20)
InChIKeyJQMCHXZTOYVFPC-UHFFFAOYSA-N
XLogP2.65
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-[(4-methoxyphenyl)methylamino]pyrazine-2-carboxylic acid
CID 62710099
3-[(3-methoxyphenyl)methylamino]pyrazine-2-carboxylic acid
CID 62709440
tert-butyl 4-[1-[3-[(4-methoxyphenyl)methylamino]pyrazin-2-yl]-1,3-dioxopentan-2-yl]piperazine-1-carboxylate
CID 176616321
2-[(4-methoxyphenyl)methylamino]pyridine-3-carboxamide
CID 28527658
3-fluoro-N-[(4-methoxyphenyl)methyl]pyridin-2-amine
CID 62735098
4-[[(6-methoxyisoquinolin-1-yl)amino]methyl]phenol
CID 106539932
ethyl 5-chloro-6-[(4-methoxyphenyl)methylamino]pyrimidine-4-carboxylate
CID 78358134
2-[1-[3-[(4-methoxyphenyl)methylamino]pyrazin-2-yl]ethylamino]ethanol
CID 174189613
5-bromo-3-[(4-methoxyphenyl)methylamino]pyrazine-2-carboxamide
CID 89346524
2-ethoxy-4-[(4-methoxyphenyl)methylamino]pyrimidine-5-carboxylic acid
CID 178100025
4-amino-6-[(4-methoxyphenyl)methylamino]pyrimidine-5-carboxylic acid
CID 118002770
4-ethoxy-N-[(4-methoxyphenyl)methyl]pyrimidin-2-amine
CID 112636470

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(4-methoxyphenyl)methylamino]pyrazin-2-yl]pentane-1,3-dione?
The IUPAC name of 1-[3-[(4-methoxyphenyl)methylamino]pyrazin-2-yl]pentane-1,3-dione (CID 176616355) is 1-[3-[(4-methoxyphenyl)methylamino]pyrazin-2-yl]pentane-1,3-dione.
What is the SMILES notation for 1-[3-[(4-methoxyphenyl)methylamino]pyrazin-2-yl]pentane-1,3-dione?
The canonical SMILES for 1-[3-[(4-methoxyphenyl)methylamino]pyrazin-2-yl]pentane-1,3-dione is CCC(=O)CC(=O)c1nccnc1NCc1ccc(OC)cc1.
What is the InChIKey of 1-[3-[(4-methoxyphenyl)methylamino]pyrazin-2-yl]pentane-1,3-dione?
The InChIKey is JQMCHXZTOYVFPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O3/c1-3-13(21)10-15(22)16-17(19-9-8-18-16)20-11-12-4-6-14(23-2)7-5-12/h4-9H,3,10-11H2,1-2H3,(H,19,20).
What are the key properties of 1-[3-[(4-methoxyphenyl)methylamino]pyrazin-2-yl]pentane-1,3-dione?
1-[3-[(4-methoxyphenyl)methylamino]pyrazin-2-yl]pentane-1,3-dione has a molecular weight of 313.36 g/mol, XLogP of 2.65, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(4-methoxyphenyl)methylamino]pyrazin-2-yl]pentane-1,3-dione is sourced from PubChem (CID 176616355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).