1-[2-(benzylamino)ethyl]-6-chloro-3-(2-pyridin-2-ylethylamino)pyrazin-2-one

C20H22ClN5O — CID 11315108

IUPAC1-[2-(benzylamino)ethyl]-6-chloro-3-(2-pyridin-2-ylethylamino)pyrazin-2-one
SMILESO=c1c(NCCc2ccccn2)ncc(Cl)n1CCNCc1ccccc1
InChIInChI=1S/C20H22ClN5O/c21-18-15-25-19(24-11-9-17-8-4-5-10-23-17)20(27)26(18)13-12-22-14-16-6-2-1-3-7-16/h1-8,10,15,22H,9,11-14H2,(H,24,25)
InChIKeyMLRVAWPUIQHCJI-UHFFFAOYSA-N
MW383.88 g/mol
LogP2.74
Rot. Bonds9

About 1-[2-(benzylamino)ethyl]-6-chloro-3-(2-pyridin-2-ylethylamino)pyrazin-2-one

1-[2-(benzylamino)ethyl]-6-chloro-3-(2-pyridin-2-ylethylamino)pyrazin-2-one (PubChem CID 11315108) has the molecular formula C20H22ClN5O and a molecular weight of 383.88 g/mol. Its IUPAC name is 1-[2-(benzylamino)ethyl]-6-chloro-3-(2-pyridin-2-ylethylamino)pyrazin-2-one.

Molecular Properties

Compound Name1-[2-(benzylamino)ethyl]-6-chloro-3-(2-pyridin-2-ylethylamino)pyrazin-2-one
PubChem CID11315108
Molecular FormulaC20H22ClN5O
Molecular Weight383.88 g/mol
Exact Mass383.15
IUPAC Name1-[2-(benzylamino)ethyl]-6-chloro-3-(2-pyridin-2-ylethylamino)pyrazin-2-one
SMILESO=c1c(NCCc2ccccn2)ncc(Cl)n1CCNCc1ccccc1
InChIInChI=1S/C20H22ClN5O/c21-18-15-25-19(24-11-9-17-8-4-5-10-23-17)20(27)26(18)13-12-22-14-16-6-2-1-3-7-16/h1-8,10,15,22H,9,11-14H2,(H,24,25)
InChIKeyMLRVAWPUIQHCJI-UHFFFAOYSA-N
XLogP2.74
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.88
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(benzylamino)ethyl]-6-chloro-3-(2-pyridin-2-ylethylamino)pyrazin-2-one?
The IUPAC name of 1-[2-(benzylamino)ethyl]-6-chloro-3-(2-pyridin-2-ylethylamino)pyrazin-2-one (CID 11315108) is 1-[2-(benzylamino)ethyl]-6-chloro-3-(2-pyridin-2-ylethylamino)pyrazin-2-one.
What is the SMILES notation for 1-[2-(benzylamino)ethyl]-6-chloro-3-(2-pyridin-2-ylethylamino)pyrazin-2-one?
The canonical SMILES for 1-[2-(benzylamino)ethyl]-6-chloro-3-(2-pyridin-2-ylethylamino)pyrazin-2-one is O=c1c(NCCc2ccccn2)ncc(Cl)n1CCNCc1ccccc1.
What is the InChIKey of 1-[2-(benzylamino)ethyl]-6-chloro-3-(2-pyridin-2-ylethylamino)pyrazin-2-one?
The InChIKey is MLRVAWPUIQHCJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN5O/c21-18-15-25-19(24-11-9-17-8-4-5-10-23-17)20(27)26(18)13-12-22-14-16-6-2-1-3-7-16/h1-8,10,15,22H,9,11-14H2,(H,24,25).
What are the key properties of 1-[2-(benzylamino)ethyl]-6-chloro-3-(2-pyridin-2-ylethylamino)pyrazin-2-one?
1-[2-(benzylamino)ethyl]-6-chloro-3-(2-pyridin-2-ylethylamino)pyrazin-2-one has a molecular weight of 383.88 g/mol, XLogP of 2.74, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(benzylamino)ethyl]-6-chloro-3-(2-pyridin-2-ylethylamino)pyrazin-2-one is sourced from PubChem (CID 11315108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).