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

C11H13BrN4O2 — CID 136958053

IUPAC2-(5-bromo-6-oxo-1H-pyrimidin-4-yl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
SMILESO=C1CCC2CN(c3nc[nH]c(=O)c3Br)CCN12
InChIInChI=1S/C11H13BrN4O2/c12-9-10(13-6-14-11(9)18)15-3-4-16-7(5-15)1-2-8(16)17/h6-7H,1-5H2,(H,13,14,18)
InChIKeyRVFOBVLMJKMPBX-UHFFFAOYSA-N
MW313.16 g/mol
LogP0.34
Rot. Bonds1

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

2-(5-bromo-6-oxo-1H-pyrimidin-4-yl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one (PubChem CID 136958053) has the molecular formula C11H13BrN4O2 and a molecular weight of 313.16 g/mol. Its IUPAC name is 2-(5-bromo-6-oxo-1H-pyrimidin-4-yl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one.

Molecular Properties

Compound Name2-(5-bromo-6-oxo-1H-pyrimidin-4-yl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
PubChem CID136958053
Molecular FormulaC11H13BrN4O2
Molecular Weight313.16 g/mol
Exact Mass312.02
IUPAC Name2-(5-bromo-6-oxo-1H-pyrimidin-4-yl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
SMILESO=C1CCC2CN(c3nc[nH]c(=O)c3Br)CCN12
InChIInChI=1S/C11H13BrN4O2/c12-9-10(13-6-14-11(9)18)15-3-4-16-7(5-15)1-2-8(16)17/h6-7H,1-5H2,(H,13,14,18)
InChIKeyRVFOBVLMJKMPBX-UHFFFAOYSA-N
XLogP0.34
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.16
LogP ≤ 50.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-bromo-4-[(2-oxopiperidin-3-yl)amino]-1H-pyrimidin-6-one
CID 136956539
5-bromo-4-[(6-oxopiperidin-3-yl)amino]-1H-pyrimidin-6-one
CID 136956639
5-bromo-4-[(1-methyl-6-oxopiperidin-3-yl)amino]-1H-pyrimidin-6-one
CID 136956746
5-bromo-4-[(5-oxopyrrolidin-2-yl)methylamino]-1H-pyrimidin-6-one
CID 136956821
1-(5-bromo-6-oxo-1H-pyrimidin-4-yl)pyrrolidine-2-carboxamide
CID 136957435
5-bromo-4-(3-piperidin-1-ylpyrrolidin-1-yl)-1H-pyrimidin-6-one
CID 136957820
7-(5-bromo-6-oxo-1H-pyrimidin-4-yl)-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one
CID 136957975
4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-5-bromo-1H-pyrimidin-6-one
CID 136957990
1-(5-bromo-6-oxo-1H-pyrimidin-4-yl)-N,N-dimethylpyrrolidine-2-carboxamide
CID 136970800
1-(5-bromo-6-oxo-1H-pyrimidin-4-yl)-N-methylpyrrolidine-2-carboxamide
CID 136971075
3-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)amino]piperidine-2,6-dione
CID 136976202
5-bromo-4-[2-(piperazine-1-carbonyl)pyrrolidin-1-yl]-1H-pyrimidin-6-one
CID 136977673

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-6-oxo-1H-pyrimidin-4-yl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one?
The IUPAC name of 2-(5-bromo-6-oxo-1H-pyrimidin-4-yl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one (CID 136958053) is 2-(5-bromo-6-oxo-1H-pyrimidin-4-yl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one.
What is the SMILES notation for 2-(5-bromo-6-oxo-1H-pyrimidin-4-yl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one?
The canonical SMILES for 2-(5-bromo-6-oxo-1H-pyrimidin-4-yl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one is O=C1CCC2CN(c3nc[nH]c(=O)c3Br)CCN12.
What is the InChIKey of 2-(5-bromo-6-oxo-1H-pyrimidin-4-yl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one?
The InChIKey is RVFOBVLMJKMPBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN4O2/c12-9-10(13-6-14-11(9)18)15-3-4-16-7(5-15)1-2-8(16)17/h6-7H,1-5H2,(H,13,14,18).
What are the key properties of 2-(5-bromo-6-oxo-1H-pyrimidin-4-yl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one?
2-(5-bromo-6-oxo-1H-pyrimidin-4-yl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one has a molecular weight of 313.16 g/mol, XLogP of 0.34, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-6-oxo-1H-pyrimidin-4-yl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one is sourced from PubChem (CID 136958053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).