2-(4-chloro-6-ethoxy-1,3,5-triazin-2-yl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one

C12H16ClN5O2 — CID 82862485

IUPAC2-(4-chloro-6-ethoxy-1,3,5-triazin-2-yl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
SMILESCCOc1nc(Cl)nc(N2CCN3C(=O)CCC3C2)n1
InChIInChI=1S/C12H16ClN5O2/c1-2-20-12-15-10(13)14-11(16-12)17-5-6-18-8(7-17)3-4-9(18)19/h8H,2-7H2,1H3
InChIKeyZEMFDMJBRVHPCF-UHFFFAOYSA-N
MW297.75 g/mol
LogP0.73
Rot. Bonds3

About 2-(4-chloro-6-ethoxy-1,3,5-triazin-2-yl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one

2-(4-chloro-6-ethoxy-1,3,5-triazin-2-yl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one (PubChem CID 82862485) has the molecular formula C12H16ClN5O2 and a molecular weight of 297.75 g/mol. Its IUPAC name is 2-(4-chloro-6-ethoxy-1,3,5-triazin-2-yl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one.

Molecular Properties

Compound Name2-(4-chloro-6-ethoxy-1,3,5-triazin-2-yl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
PubChem CID82862485
Molecular FormulaC12H16ClN5O2
Molecular Weight297.75 g/mol
Exact Mass297.10
IUPAC Name2-(4-chloro-6-ethoxy-1,3,5-triazin-2-yl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
SMILESCCOc1nc(Cl)nc(N2CCN3C(=O)CCC3C2)n1
InChIInChI=1S/C12H16ClN5O2/c1-2-20-12-15-10(13)14-11(16-12)17-5-6-18-8(7-17)3-4-9(18)19/h8H,2-7H2,1H3
InChIKeyZEMFDMJBRVHPCF-UHFFFAOYSA-N
XLogP0.73
TPSA71.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.75
LogP ≤ 50.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-6-ethoxy-1,3,5-triazin-2-yl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one?
The IUPAC name of 2-(4-chloro-6-ethoxy-1,3,5-triazin-2-yl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one (CID 82862485) is 2-(4-chloro-6-ethoxy-1,3,5-triazin-2-yl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one.
What is the SMILES notation for 2-(4-chloro-6-ethoxy-1,3,5-triazin-2-yl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one?
The canonical SMILES for 2-(4-chloro-6-ethoxy-1,3,5-triazin-2-yl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one is CCOc1nc(Cl)nc(N2CCN3C(=O)CCC3C2)n1.
What is the InChIKey of 2-(4-chloro-6-ethoxy-1,3,5-triazin-2-yl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one?
The InChIKey is ZEMFDMJBRVHPCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN5O2/c1-2-20-12-15-10(13)14-11(16-12)17-5-6-18-8(7-17)3-4-9(18)19/h8H,2-7H2,1H3.
What are the key properties of 2-(4-chloro-6-ethoxy-1,3,5-triazin-2-yl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one?
2-(4-chloro-6-ethoxy-1,3,5-triazin-2-yl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one has a molecular weight of 297.75 g/mol, XLogP of 0.73, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-6-ethoxy-1,3,5-triazin-2-yl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one is sourced from PubChem (CID 82862485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).