5-bromo-3-[[(2R)-pyrrolidin-2-yl]methyl]pyrimidin-4-one

C9H12BrN3O — CID 102819829

IUPAC5-bromo-3-[[(2R)-pyrrolidin-2-yl]methyl]pyrimidin-4-one
SMILESO=c1c(Br)cncn1C[C@H]1CCCN1
InChIInChI=1S/C9H12BrN3O/c10-8-4-11-6-13(9(8)14)5-7-2-1-3-12-7/h4,6-7,12H,1-3,5H2/t7-/m1/s1
InChIKeyQENUCFGDAATVJT-SSDOTTSWSA-N
MW258.12 g/mol
LogP0.76
Rot. Bonds2

About 5-bromo-3-[[(2R)-pyrrolidin-2-yl]methyl]pyrimidin-4-one

5-bromo-3-[[(2R)-pyrrolidin-2-yl]methyl]pyrimidin-4-one (PubChem CID 102819829) has the molecular formula C9H12BrN3O and a molecular weight of 258.12 g/mol. Its IUPAC name is 5-bromo-3-[[(2R)-pyrrolidin-2-yl]methyl]pyrimidin-4-one.

Molecular Properties

Compound Name5-bromo-3-[[(2R)-pyrrolidin-2-yl]methyl]pyrimidin-4-one
PubChem CID102819829
Molecular FormulaC9H12BrN3O
Molecular Weight258.12 g/mol
Exact Mass257.02
IUPAC Name5-bromo-3-[[(2R)-pyrrolidin-2-yl]methyl]pyrimidin-4-one
SMILESO=c1c(Br)cncn1C[C@H]1CCCN1
InChIInChI=1S/C9H12BrN3O/c10-8-4-11-6-13(9(8)14)5-7-2-1-3-12-7/h4,6-7,12H,1-3,5H2/t7-/m1/s1
InChIKeyQENUCFGDAATVJT-SSDOTTSWSA-N
XLogP0.76
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.12
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(Pyrrolidin-2-yl)methyl]-3,4-dihydropyrimidin-4-one
CID 63769367
5-Bromo-3-(2-pyrrolidin-1-ylethyl)pyrimidin-4-one
CID 66307891
5-Bromo-3-[4-(methylamino)butyl]pyrimidin-4-one
CID 66307897
2-(5-bromo-6-oxopyrimidin-1-yl)-N-cycloheptylacetamide
CID 66308074
5-Bromo-3-[2-(hexylamino)ethyl]pyrimidin-4-one
CID 66308103
5-Bromo-3-[3-(cyclohexylamino)propyl]pyrimidin-4-one
CID 66308105
5-Bromo-6-methyl-3-(pyrrolidin-2-ylmethyl)pyrimidin-4-one
CID 66308120
5-Bromo-2-methyl-3-(pyrrolidin-2-ylmethyl)pyrimidin-4-one
CID 66308165
2-(5-bromo-6-oxopyrimidin-1-yl)-N-cyclopentylacetamide
CID 66308294
5-Bromo-3-[2-(pentylamino)ethyl]pyrimidin-4-one
CID 66308312
5-Bromo-3-[4-(propan-2-ylamino)butyl]pyrimidin-4-one
CID 66308520
5-Iodo-3-(pyrrolidin-2-ylmethyl)pyrimidin-4-one
CID 66308650

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-[[(2R)-pyrrolidin-2-yl]methyl]pyrimidin-4-one?
The IUPAC name of 5-bromo-3-[[(2R)-pyrrolidin-2-yl]methyl]pyrimidin-4-one (CID 102819829) is 5-bromo-3-[[(2R)-pyrrolidin-2-yl]methyl]pyrimidin-4-one.
What is the SMILES notation for 5-bromo-3-[[(2R)-pyrrolidin-2-yl]methyl]pyrimidin-4-one?
The canonical SMILES for 5-bromo-3-[[(2R)-pyrrolidin-2-yl]methyl]pyrimidin-4-one is O=c1c(Br)cncn1C[C@H]1CCCN1.
What is the InChIKey of 5-bromo-3-[[(2R)-pyrrolidin-2-yl]methyl]pyrimidin-4-one?
The InChIKey is QENUCFGDAATVJT-SSDOTTSWSA-N. The full InChI is InChI=1S/C9H12BrN3O/c10-8-4-11-6-13(9(8)14)5-7-2-1-3-12-7/h4,6-7,12H,1-3,5H2/t7-/m1/s1.
What are the key properties of 5-bromo-3-[[(2R)-pyrrolidin-2-yl]methyl]pyrimidin-4-one?
5-bromo-3-[[(2R)-pyrrolidin-2-yl]methyl]pyrimidin-4-one has a molecular weight of 258.12 g/mol, XLogP of 0.76, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-[[(2R)-pyrrolidin-2-yl]methyl]pyrimidin-4-one is sourced from PubChem (CID 102819829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).