5-bromo-2-(butan-2-ylsulfanylmethyl)-4-hydroxy-1H-pyrimidin-6-one

C9H13BrN2O2S — CID 66285160

IUPAC5-bromo-2-(butan-2-ylsulfanylmethyl)-4-hydroxy-1H-pyrimidin-6-one
SMILESCCC(C)SCc1nc(O)c(Br)c(=O)[nH]1
InChIInChI=1S/C9H13BrN2O2S/c1-3-5(2)15-4-6-11-8(13)7(10)9(14)12-6/h5H,3-4H2,1-2H3,(H2,11,12,13,14)
InChIKeyBXWPEBTYYLJUEZ-UHFFFAOYSA-N
MW293.19 g/mol
LogP2.27
Rot. Bonds4

About 5-bromo-2-(butan-2-ylsulfanylmethyl)-4-hydroxy-1H-pyrimidin-6-one

5-bromo-2-(butan-2-ylsulfanylmethyl)-4-hydroxy-1H-pyrimidin-6-one (PubChem CID 66285160) has the molecular formula C9H13BrN2O2S and a molecular weight of 293.19 g/mol. Its IUPAC name is 5-bromo-2-(butan-2-ylsulfanylmethyl)-4-hydroxy-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-bromo-2-(butan-2-ylsulfanylmethyl)-4-hydroxy-1H-pyrimidin-6-one
PubChem CID66285160
Molecular FormulaC9H13BrN2O2S
Molecular Weight293.19 g/mol
Exact Mass291.99
IUPAC Name5-bromo-2-(butan-2-ylsulfanylmethyl)-4-hydroxy-1H-pyrimidin-6-one
SMILESCCC(C)SCc1nc(O)c(Br)c(=O)[nH]1
InChIInChI=1S/C9H13BrN2O2S/c1-3-5(2)15-4-6-11-8(13)7(10)9(14)12-6/h5H,3-4H2,1-2H3,(H2,11,12,13,14)
InChIKeyBXWPEBTYYLJUEZ-UHFFFAOYSA-N
XLogP2.27
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.19
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(butan-2-ylsulfanylmethyl)-4-hydroxy-1H-pyrimidin-6-one?
The IUPAC name of 5-bromo-2-(butan-2-ylsulfanylmethyl)-4-hydroxy-1H-pyrimidin-6-one (CID 66285160) is 5-bromo-2-(butan-2-ylsulfanylmethyl)-4-hydroxy-1H-pyrimidin-6-one.
What is the SMILES notation for 5-bromo-2-(butan-2-ylsulfanylmethyl)-4-hydroxy-1H-pyrimidin-6-one?
The canonical SMILES for 5-bromo-2-(butan-2-ylsulfanylmethyl)-4-hydroxy-1H-pyrimidin-6-one is CCC(C)SCc1nc(O)c(Br)c(=O)[nH]1.
What is the InChIKey of 5-bromo-2-(butan-2-ylsulfanylmethyl)-4-hydroxy-1H-pyrimidin-6-one?
The InChIKey is BXWPEBTYYLJUEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BrN2O2S/c1-3-5(2)15-4-6-11-8(13)7(10)9(14)12-6/h5H,3-4H2,1-2H3,(H2,11,12,13,14).
What are the key properties of 5-bromo-2-(butan-2-ylsulfanylmethyl)-4-hydroxy-1H-pyrimidin-6-one?
5-bromo-2-(butan-2-ylsulfanylmethyl)-4-hydroxy-1H-pyrimidin-6-one has a molecular weight of 293.19 g/mol, XLogP of 2.27, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(butan-2-ylsulfanylmethyl)-4-hydroxy-1H-pyrimidin-6-one is sourced from PubChem (CID 66285160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).