5-bromo-4-(2-methyloxolan-3-yl)sulfanyl-1H-pyrimidin-6-one

C9H11BrN2O2S — CID 107753993

IUPAC5-bromo-4-(2-methyloxolan-3-yl)sulfanyl-1H-pyrimidin-6-one
SMILESCC1OCCC1Sc1nc[nH]c(=O)c1Br
InChIInChI=1S/C9H11BrN2O2S/c1-5-6(2-3-14-5)15-9-7(10)8(13)11-4-12-9/h4-6H,2-3H2,1H3,(H,11,12,13)
InChIKeyVJBZHCKQKJIILN-UHFFFAOYSA-N
MW291.17 g/mol
LogP1.80
Rot. Bonds2

About 5-bromo-4-(2-methyloxolan-3-yl)sulfanyl-1H-pyrimidin-6-one

5-bromo-4-(2-methyloxolan-3-yl)sulfanyl-1H-pyrimidin-6-one (PubChem CID 107753993) has the molecular formula C9H11BrN2O2S and a molecular weight of 291.17 g/mol. Its IUPAC name is 5-bromo-4-(2-methyloxolan-3-yl)sulfanyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-bromo-4-(2-methyloxolan-3-yl)sulfanyl-1H-pyrimidin-6-one
PubChem CID107753993
Molecular FormulaC9H11BrN2O2S
Molecular Weight291.17 g/mol
Exact Mass289.97
IUPAC Name5-bromo-4-(2-methyloxolan-3-yl)sulfanyl-1H-pyrimidin-6-one
SMILESCC1OCCC1Sc1nc[nH]c(=O)c1Br
InChIInChI=1S/C9H11BrN2O2S/c1-5-6(2-3-14-5)15-9-7(10)8(13)11-4-12-9/h4-6H,2-3H2,1H3,(H,11,12,13)
InChIKeyVJBZHCKQKJIILN-UHFFFAOYSA-N
XLogP1.80
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.17
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-iodo-4-(oxolan-2-ylmethylsulfanyl)-1H-pyrimidin-6-one
CID 106495323
5-chloro-4-(oxolan-2-ylmethylsulfanyl)-1H-pyrimidin-6-one
CID 106495329
5-bromo-4-(oxolan-2-ylmethylsulfanyl)-1H-pyrimidin-6-one
CID 106495333
5-iodo-4-(2-methyloxolan-3-yl)sulfanyl-1H-pyrimidin-6-one
CID 107753986
5-chloro-4-(2-methyloxolan-3-yl)sulfanyl-1H-pyrimidin-6-one
CID 107753992
5-bromo-4-(3-hydroxybutan-2-ylsulfanyl)-1H-pyrimidin-6-one
CID 107771146
5-bromo-4-(2-methoxyethylsulfanyl)-1H-pyrimidin-6-one
CID 114791086
5-bromo-4-(oxan-4-ylsulfanyl)-1H-pyrimidin-6-one
CID 114791230
5-bromo-4-(3-methoxypropylsulfanyl)-1H-pyrimidin-6-one
CID 114791261

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-(2-methyloxolan-3-yl)sulfanyl-1H-pyrimidin-6-one?
The IUPAC name of 5-bromo-4-(2-methyloxolan-3-yl)sulfanyl-1H-pyrimidin-6-one (CID 107753993) is 5-bromo-4-(2-methyloxolan-3-yl)sulfanyl-1H-pyrimidin-6-one.
What is the SMILES notation for 5-bromo-4-(2-methyloxolan-3-yl)sulfanyl-1H-pyrimidin-6-one?
The canonical SMILES for 5-bromo-4-(2-methyloxolan-3-yl)sulfanyl-1H-pyrimidin-6-one is CC1OCCC1Sc1nc[nH]c(=O)c1Br.
What is the InChIKey of 5-bromo-4-(2-methyloxolan-3-yl)sulfanyl-1H-pyrimidin-6-one?
The InChIKey is VJBZHCKQKJIILN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrN2O2S/c1-5-6(2-3-14-5)15-9-7(10)8(13)11-4-12-9/h4-6H,2-3H2,1H3,(H,11,12,13).
What are the key properties of 5-bromo-4-(2-methyloxolan-3-yl)sulfanyl-1H-pyrimidin-6-one?
5-bromo-4-(2-methyloxolan-3-yl)sulfanyl-1H-pyrimidin-6-one has a molecular weight of 291.17 g/mol, XLogP of 1.80, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-(2-methyloxolan-3-yl)sulfanyl-1H-pyrimidin-6-one is sourced from PubChem (CID 107753993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).