5-bromo-4-(3-hydroxy-2-methylpropyl)sulfanyl-1H-pyrimidin-6-one

C8H11BrN2O2S — CID 114578910

IUPAC5-bromo-4-(3-hydroxy-2-methylpropyl)sulfanyl-1H-pyrimidin-6-one
SMILESCC(CO)CSc1nc[nH]c(=O)c1Br
InChIInChI=1S/C8H11BrN2O2S/c1-5(2-12)3-14-8-6(9)7(13)10-4-11-8/h4-5,12H,2-3H2,1H3,(H,10,11,13)
InChIKeyPNTQVPCPIZMREO-UHFFFAOYSA-N
MW279.16 g/mol
LogP1.25
Rot. Bonds4

About 5-bromo-4-(3-hydroxy-2-methylpropyl)sulfanyl-1H-pyrimidin-6-one

5-bromo-4-(3-hydroxy-2-methylpropyl)sulfanyl-1H-pyrimidin-6-one (PubChem CID 114578910) has the molecular formula C8H11BrN2O2S and a molecular weight of 279.16 g/mol. Its IUPAC name is 5-bromo-4-(3-hydroxy-2-methylpropyl)sulfanyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-bromo-4-(3-hydroxy-2-methylpropyl)sulfanyl-1H-pyrimidin-6-one
PubChem CID114578910
Molecular FormulaC8H11BrN2O2S
Molecular Weight279.16 g/mol
Exact Mass277.97
IUPAC Name5-bromo-4-(3-hydroxy-2-methylpropyl)sulfanyl-1H-pyrimidin-6-one
SMILESCC(CO)CSc1nc[nH]c(=O)c1Br
InChIInChI=1S/C8H11BrN2O2S/c1-5(2-12)3-14-8-6(9)7(13)10-4-11-8/h4-5,12H,2-3H2,1H3,(H,10,11,13)
InChIKeyPNTQVPCPIZMREO-UHFFFAOYSA-N
XLogP1.25
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.16
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-3-methylbutanoic acid
CID 105355198
5-bromo-4-pentylsulfanyl-1H-pyrimidin-6-one
CID 107754009
5-bromo-4-(3-methylbutan-2-ylsulfanyl)-1H-pyrimidin-6-one
CID 107754028
5-bromo-4-(2-methylbutylsulfanyl)-1H-pyrimidin-6-one
CID 107754048
5-bromo-4-(3-methylbutylsulfanyl)-1H-pyrimidin-6-one
CID 107754065
5-bromo-4-(3-hydroxybutan-2-ylsulfanyl)-1H-pyrimidin-6-one
CID 107771146
3-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-2-methylpropanoic acid
CID 114574060
methyl 3-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-2-methylpropanoate
CID 114574112
5-bromo-4-(2-hydroxyethylsulfanyl)-1H-pyrimidin-6-one
CID 114578900
4-(3-hydroxy-2-methylpropyl)sulfanyl-5-iodo-1H-pyrimidin-6-one
CID 114578911
5-amino-4-(3-hydroxy-2-methylpropyl)sulfanyl-1H-pyrimidin-6-one
CID 114578912
5-chloro-4-(3-hydroxy-2-methylpropyl)sulfanyl-1H-pyrimidin-6-one
CID 114578916

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-(3-hydroxy-2-methylpropyl)sulfanyl-1H-pyrimidin-6-one?
The IUPAC name of 5-bromo-4-(3-hydroxy-2-methylpropyl)sulfanyl-1H-pyrimidin-6-one (CID 114578910) is 5-bromo-4-(3-hydroxy-2-methylpropyl)sulfanyl-1H-pyrimidin-6-one.
What is the SMILES notation for 5-bromo-4-(3-hydroxy-2-methylpropyl)sulfanyl-1H-pyrimidin-6-one?
The canonical SMILES for 5-bromo-4-(3-hydroxy-2-methylpropyl)sulfanyl-1H-pyrimidin-6-one is CC(CO)CSc1nc[nH]c(=O)c1Br.
What is the InChIKey of 5-bromo-4-(3-hydroxy-2-methylpropyl)sulfanyl-1H-pyrimidin-6-one?
The InChIKey is PNTQVPCPIZMREO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11BrN2O2S/c1-5(2-12)3-14-8-6(9)7(13)10-4-11-8/h4-5,12H,2-3H2,1H3,(H,10,11,13).
What are the key properties of 5-bromo-4-(3-hydroxy-2-methylpropyl)sulfanyl-1H-pyrimidin-6-one?
5-bromo-4-(3-hydroxy-2-methylpropyl)sulfanyl-1H-pyrimidin-6-one has a molecular weight of 279.16 g/mol, XLogP of 1.25, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-(3-hydroxy-2-methylpropyl)sulfanyl-1H-pyrimidin-6-one is sourced from PubChem (CID 114578910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).