(3R)-3-bromo-1-pyrimidin-2-ylpyrrolidin-2-one

C8H8BrN3O — CID 95212398

IUPAC(3R)-3-bromo-1-pyrimidin-2-ylpyrrolidin-2-one
SMILESO=C1[C@H](Br)CCN1c1ncccn1
InChIInChI=1S/C8H8BrN3O/c9-6-2-5-12(7(6)13)8-10-3-1-4-11-8/h1,3-4,6H,2,5H2/t6-/m1/s1
InChIKeyRYUKCYGBLNMDSK-ZCFIWIBFSA-N
MW242.08 g/mol
LogP0.98
Rot. Bonds1

About (3R)-3-bromo-1-pyrimidin-2-ylpyrrolidin-2-one

(3R)-3-bromo-1-pyrimidin-2-ylpyrrolidin-2-one (PubChem CID 95212398) has the molecular formula C8H8BrN3O and a molecular weight of 242.08 g/mol. Its IUPAC name is (3R)-3-bromo-1-pyrimidin-2-ylpyrrolidin-2-one.

Molecular Properties

Compound Name(3R)-3-bromo-1-pyrimidin-2-ylpyrrolidin-2-one
PubChem CID95212398
Molecular FormulaC8H8BrN3O
Molecular Weight242.08 g/mol
Exact Mass240.99
IUPAC Name(3R)-3-bromo-1-pyrimidin-2-ylpyrrolidin-2-one
SMILESO=C1[C@H](Br)CCN1c1ncccn1
InChIInChI=1S/C8H8BrN3O/c9-6-2-5-12(7(6)13)8-10-3-1-4-11-8/h1,3-4,6H,2,5H2/t6-/m1/s1
InChIKeyRYUKCYGBLNMDSK-ZCFIWIBFSA-N
XLogP0.98
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.08
LogP ≤ 50.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-bromo-1-pyrimidin-2-ylpyrrolidin-2-one?
The IUPAC name of (3R)-3-bromo-1-pyrimidin-2-ylpyrrolidin-2-one (CID 95212398) is (3R)-3-bromo-1-pyrimidin-2-ylpyrrolidin-2-one.
What is the SMILES notation for (3R)-3-bromo-1-pyrimidin-2-ylpyrrolidin-2-one?
The canonical SMILES for (3R)-3-bromo-1-pyrimidin-2-ylpyrrolidin-2-one is O=C1[C@H](Br)CCN1c1ncccn1.
What is the InChIKey of (3R)-3-bromo-1-pyrimidin-2-ylpyrrolidin-2-one?
The InChIKey is RYUKCYGBLNMDSK-ZCFIWIBFSA-N. The full InChI is InChI=1S/C8H8BrN3O/c9-6-2-5-12(7(6)13)8-10-3-1-4-11-8/h1,3-4,6H,2,5H2/t6-/m1/s1.
What are the key properties of (3R)-3-bromo-1-pyrimidin-2-ylpyrrolidin-2-one?
(3R)-3-bromo-1-pyrimidin-2-ylpyrrolidin-2-one has a molecular weight of 242.08 g/mol, XLogP of 0.98, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-bromo-1-pyrimidin-2-ylpyrrolidin-2-one is sourced from PubChem (CID 95212398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).