1-(5-bromo-4-methoxypyrimidin-2-yl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one

C12H15BrN4O2 — CID 103269871

IUPAC1-(5-bromo-4-methoxypyrimidin-2-yl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
SMILESCOc1nc(N2CCCC3C(=O)NCC32)ncc1Br
InChIInChI=1S/C12H15BrN4O2/c1-19-11-8(13)5-15-12(16-11)17-4-2-3-7-9(17)6-14-10(7)18/h5,7,9H,2-4,6H2,1H3,(H,14,18)
InChIKeyYTIFOHSFRFNYCC-UHFFFAOYSA-N
MW327.18 g/mol
LogP0.96
Rot. Bonds2

About 1-(5-bromo-4-methoxypyrimidin-2-yl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one

1-(5-bromo-4-methoxypyrimidin-2-yl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one (PubChem CID 103269871) has the molecular formula C12H15BrN4O2 and a molecular weight of 327.18 g/mol. Its IUPAC name is 1-(5-bromo-4-methoxypyrimidin-2-yl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one.

Molecular Properties

Compound Name1-(5-bromo-4-methoxypyrimidin-2-yl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
PubChem CID103269871
Molecular FormulaC12H15BrN4O2
Molecular Weight327.18 g/mol
Exact Mass326.04
IUPAC Name1-(5-bromo-4-methoxypyrimidin-2-yl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
SMILESCOc1nc(N2CCCC3C(=O)NCC32)ncc1Br
InChIInChI=1S/C12H15BrN4O2/c1-19-11-8(13)5-15-12(16-11)17-4-2-3-7-9(17)6-14-10(7)18/h5,7,9H,2-4,6H2,1H3,(H,14,18)
InChIKeyYTIFOHSFRFNYCC-UHFFFAOYSA-N
XLogP0.96
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.18
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-(5-bromo-4-methoxypyrimidin-2-yl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one with MolForge

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Related Compounds

5-bromo-4-methoxy-2-(2-propan-2-ylpyrrolidin-1-yl)pyrimidine
CID 103745895
(4aR,7aS)-1-(5-bromo-6-methyl-2-pyridinyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 100684320
1-(5-bromo-4-methoxypyrimidin-2-yl)-2-methylazepane
CID 106998939
4-(5-bromo-4-methoxypyrimidin-2-yl)-3-ethylpiperazin-2-one
CID 106998920
1-(4-amino-6-ethoxy-1,3,5-triazin-2-yl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103198673
[1-(5-bromo-4-methoxypyrimidin-2-yl)piperidin-2-yl]methanol
CID 106998436
1-(6-hydrazinyl-5-methoxypyrimidin-4-yl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103198767
5-bromo-4-methoxy-2-pyrrolidin-1-ylpyrimidine
CID 103726579
1-(5-amino-1,3-thiazol-2-yl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103194526
4-(5-bromo-4-methoxypyrimidin-2-yl)piperazin-2-one
CID 103726622
1-(5-aminopyrimidin-4-yl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103194551
1-(2-methyl-6-oxo-1H-pyrimidin-4-yl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 136687978

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-4-methoxypyrimidin-2-yl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one?
The IUPAC name of 1-(5-bromo-4-methoxypyrimidin-2-yl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one (CID 103269871) is 1-(5-bromo-4-methoxypyrimidin-2-yl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one.
What is the SMILES notation for 1-(5-bromo-4-methoxypyrimidin-2-yl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one?
The canonical SMILES for 1-(5-bromo-4-methoxypyrimidin-2-yl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one is COc1nc(N2CCCC3C(=O)NCC32)ncc1Br.
What is the InChIKey of 1-(5-bromo-4-methoxypyrimidin-2-yl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one?
The InChIKey is YTIFOHSFRFNYCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN4O2/c1-19-11-8(13)5-15-12(16-11)17-4-2-3-7-9(17)6-14-10(7)18/h5,7,9H,2-4,6H2,1H3,(H,14,18).
What are the key properties of 1-(5-bromo-4-methoxypyrimidin-2-yl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one?
1-(5-bromo-4-methoxypyrimidin-2-yl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one has a molecular weight of 327.18 g/mol, XLogP of 0.96, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-4-methoxypyrimidin-2-yl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 103269871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).