5-bromo-3-[(2S)-butan-2-yl]pyrimidin-4-one

C8H11BrN2O — CID 170654504

IUPAC5-bromo-3-[(2S)-butan-2-yl]pyrimidin-4-one
SMILESCC[C@H](C)n1cncc(Br)c1=O
InChIInChI=1S/C8H11BrN2O/c1-3-6(2)11-5-10-4-7(9)8(11)12/h4-6H,3H2,1-2H3/t6-/m0/s1
InChIKeyPTRYGRCNRQSNFY-LURJTMIESA-N
MW231.09 g/mol
LogP1.98
Rot. Bonds2

About 5-bromo-3-[(2S)-butan-2-yl]pyrimidin-4-one

5-bromo-3-[(2S)-butan-2-yl]pyrimidin-4-one (PubChem CID 170654504) has the molecular formula C8H11BrN2O and a molecular weight of 231.09 g/mol. Its IUPAC name is 5-bromo-3-[(2S)-butan-2-yl]pyrimidin-4-one.

Molecular Properties

Compound Name5-bromo-3-[(2S)-butan-2-yl]pyrimidin-4-one
PubChem CID170654504
Molecular FormulaC8H11BrN2O
Molecular Weight231.09 g/mol
Exact Mass230.01
IUPAC Name5-bromo-3-[(2S)-butan-2-yl]pyrimidin-4-one
SMILESCC[C@H](C)n1cncc(Br)c1=O
InChIInChI=1S/C8H11BrN2O/c1-3-6(2)11-5-10-4-7(9)8(11)12/h4-6H,3H2,1-2H3/t6-/m0/s1
InChIKeyPTRYGRCNRQSNFY-LURJTMIESA-N
XLogP1.98
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.09
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5-Bromo-3-methyl-4(3H)-pyrimidinone
CID 824635
Bromacil, sodium salt
CID 23711832
5-Bromo-3-(2-oxopropyl)-3,4-dihydropyrimidin-4-one
CID 66310194
5-Bromo-3-(3-fluorocyclobutyl)pyrimidin-4-one
CID 166981744
5-Bromo-3-(3,3-difluorocyclobutyl)pyrimidin-4-one
CID 166981877
5-bromo-3-[(1R,2S)-2-fluorocyclopropyl]pyrimidin-4-one
CID 166981881
5-bromo-3-[(2S)-2-fluorocyclopropyl]pyrimidin-4-one
CID 170654480
5-bromo-3-[(2S)-1,1,1-trifluoropropan-2-yl]pyrimidin-4-one
CID 170654509
5-bromo-3-[(2R)-1,1,1-trifluoropropan-2-yl]pyrimidin-4-one
CID 170654516
5-Bromo-3-(2-fluoroethyl)pyrimidin-4-one
CID 80694151
5-Bromo-3-(3-fluoropropyl)pyrimidin-4-one
CID 81113542
5-Bromo-3-(3-fluoropropyl)-6-methylpyrimidin-4-one
CID 81113543

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-[(2S)-butan-2-yl]pyrimidin-4-one?
The IUPAC name of 5-bromo-3-[(2S)-butan-2-yl]pyrimidin-4-one (CID 170654504) is 5-bromo-3-[(2S)-butan-2-yl]pyrimidin-4-one.
What is the SMILES notation for 5-bromo-3-[(2S)-butan-2-yl]pyrimidin-4-one?
The canonical SMILES for 5-bromo-3-[(2S)-butan-2-yl]pyrimidin-4-one is CC[C@H](C)n1cncc(Br)c1=O.
What is the InChIKey of 5-bromo-3-[(2S)-butan-2-yl]pyrimidin-4-one?
The InChIKey is PTRYGRCNRQSNFY-LURJTMIESA-N. The full InChI is InChI=1S/C8H11BrN2O/c1-3-6(2)11-5-10-4-7(9)8(11)12/h4-6H,3H2,1-2H3/t6-/m0/s1.
What are the key properties of 5-bromo-3-[(2S)-butan-2-yl]pyrimidin-4-one?
5-bromo-3-[(2S)-butan-2-yl]pyrimidin-4-one has a molecular weight of 231.09 g/mol, XLogP of 1.98, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-[(2S)-butan-2-yl]pyrimidin-4-one is sourced from PubChem (CID 170654504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).