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

C11H13BrN4O2 — CID 137013010

IUPAC1-(5-bromo-6-oxo-1H-pyrimidin-4-yl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
SMILESO=C1NCC2C1CCCN2c1nc[nH]c(=O)c1Br
InChIInChI=1S/C11H13BrN4O2/c12-8-9(14-5-15-11(8)18)16-3-1-2-6-7(16)4-13-10(6)17/h5-7H,1-4H2,(H,13,17)(H,14,15,18)
InChIKeyYAIXQRPHHYVKAR-UHFFFAOYSA-N
MW313.16 g/mol
LogP0.25
Rot. Bonds1

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

1-(5-bromo-6-oxo-1H-pyrimidin-4-yl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one (PubChem CID 137013010) has the molecular formula C11H13BrN4O2 and a molecular weight of 313.16 g/mol. Its IUPAC name is 1-(5-bromo-6-oxo-1H-pyrimidin-4-yl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one.

Molecular Properties

Compound Name1-(5-bromo-6-oxo-1H-pyrimidin-4-yl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
PubChem CID137013010
Molecular FormulaC11H13BrN4O2
Molecular Weight313.16 g/mol
Exact Mass312.02
IUPAC Name1-(5-bromo-6-oxo-1H-pyrimidin-4-yl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
SMILESO=C1NCC2C1CCCN2c1nc[nH]c(=O)c1Br
InChIInChI=1S/C11H13BrN4O2/c12-8-9(14-5-15-11(8)18)16-3-1-2-6-7(16)4-13-10(6)17/h5-7H,1-4H2,(H,13,17)(H,14,15,18)
InChIKeyYAIXQRPHHYVKAR-UHFFFAOYSA-N
XLogP0.25
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.16
LogP ≤ 50.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Related Compounds

1-(5-iodo-6-oxo-1H-pyrimidin-4-yl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 136687960
1-(5-chloro-6-oxo-1H-pyrimidin-4-yl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 136687961
4-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl)-5-bromo-1H-pyrimidin-6-one
CID 136687967
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
1-(6-oxo-1H-pyrimidin-4-yl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 136687981
4-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-5-bromo-1H-pyrimidin-6-one
CID 136899052
2-(5-bromo-6-oxo-1H-pyrimidin-4-yl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
CID 136958053
N-(2-aminoethyl)-1-(5-bromo-6-oxo-1H-pyrimidin-4-yl)piperidine-3-carboxamide
CID 136978011
4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-5-bromo-1H-pyrimidin-6-one
CID 137010502
1-(5-amino-6-oxo-1H-pyrimidin-4-yl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 137013012

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-6-oxo-1H-pyrimidin-4-yl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one?
The IUPAC name of 1-(5-bromo-6-oxo-1H-pyrimidin-4-yl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one (CID 137013010) is 1-(5-bromo-6-oxo-1H-pyrimidin-4-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-6-oxo-1H-pyrimidin-4-yl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one?
The canonical SMILES for 1-(5-bromo-6-oxo-1H-pyrimidin-4-yl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one is O=C1NCC2C1CCCN2c1nc[nH]c(=O)c1Br.
What is the InChIKey of 1-(5-bromo-6-oxo-1H-pyrimidin-4-yl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one?
The InChIKey is YAIXQRPHHYVKAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN4O2/c12-8-9(14-5-15-11(8)18)16-3-1-2-6-7(16)4-13-10(6)17/h5-7H,1-4H2,(H,13,17)(H,14,15,18).
What are the key properties of 1-(5-bromo-6-oxo-1H-pyrimidin-4-yl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one?
1-(5-bromo-6-oxo-1H-pyrimidin-4-yl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one has a molecular weight of 313.16 g/mol, XLogP of 0.25, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-6-oxo-1H-pyrimidin-4-yl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 137013010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).