2-(5-bromo-4-methoxypyrimidin-2-yl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one

C12H15BrN4O2 — CID 103875831

IUPAC2-(5-bromo-4-methoxypyrimidin-2-yl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
SMILESCOc1nc(N2CCN3C(=O)CCC3C2)ncc1Br
InChIInChI=1S/C12H15BrN4O2/c1-19-11-9(13)6-14-12(15-11)16-4-5-17-8(7-16)2-3-10(17)18/h6,8H,2-5,7H2,1H3
InChIKeyNAYKZRPYUDWLDS-UHFFFAOYSA-N
MW327.18 g/mol
LogP1.06
Rot. Bonds2

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

2-(5-bromo-4-methoxypyrimidin-2-yl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one (PubChem CID 103875831) has the molecular formula C12H15BrN4O2 and a molecular weight of 327.18 g/mol. Its IUPAC name is 2-(5-bromo-4-methoxypyrimidin-2-yl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one.

Molecular Properties

Compound Name2-(5-bromo-4-methoxypyrimidin-2-yl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
PubChem CID103875831
Molecular FormulaC12H15BrN4O2
Molecular Weight327.18 g/mol
Exact Mass326.04
IUPAC Name2-(5-bromo-4-methoxypyrimidin-2-yl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
SMILESCOc1nc(N2CCN3C(=O)CCC3C2)ncc1Br
InChIInChI=1S/C12H15BrN4O2/c1-19-11-9(13)6-14-12(15-11)16-4-5-17-8(7-16)2-3-10(17)18/h6,8H,2-5,7H2,1H3
InChIKeyNAYKZRPYUDWLDS-UHFFFAOYSA-N
XLogP1.06
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.18
LogP ≤ 51.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-4-methoxypyrimidin-2-yl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one?
The IUPAC name of 2-(5-bromo-4-methoxypyrimidin-2-yl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one (CID 103875831) is 2-(5-bromo-4-methoxypyrimidin-2-yl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one.
What is the SMILES notation for 2-(5-bromo-4-methoxypyrimidin-2-yl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one?
The canonical SMILES for 2-(5-bromo-4-methoxypyrimidin-2-yl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one is COc1nc(N2CCN3C(=O)CCC3C2)ncc1Br.
What is the InChIKey of 2-(5-bromo-4-methoxypyrimidin-2-yl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one?
The InChIKey is NAYKZRPYUDWLDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN4O2/c1-19-11-9(13)6-14-12(15-11)16-4-5-17-8(7-16)2-3-10(17)18/h6,8H,2-5,7H2,1H3.
What are the key properties of 2-(5-bromo-4-methoxypyrimidin-2-yl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one?
2-(5-bromo-4-methoxypyrimidin-2-yl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one has a molecular weight of 327.18 g/mol, XLogP of 1.06, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-4-methoxypyrimidin-2-yl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one is sourced from PubChem (CID 103875831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).