5-bromo-4-(3-methylbutylsulfanyl)-1H-pyrimidin-6-one

C9H13BrN2OS — CID 107754065

IUPAC5-bromo-4-(3-methylbutylsulfanyl)-1H-pyrimidin-6-one
SMILESCC(C)CCSc1nc[nH]c(=O)c1Br
InChIInChI=1S/C9H13BrN2OS/c1-6(2)3-4-14-9-7(10)8(13)11-5-12-9/h5-6H,3-4H2,1-2H3,(H,11,12,13)
InChIKeyAFDVCYXAVYVDGX-UHFFFAOYSA-N
MW277.19 g/mol
LogP2.67
Rot. Bonds4

About 5-bromo-4-(3-methylbutylsulfanyl)-1H-pyrimidin-6-one

5-bromo-4-(3-methylbutylsulfanyl)-1H-pyrimidin-6-one (PubChem CID 107754065) has the molecular formula C9H13BrN2OS and a molecular weight of 277.19 g/mol. Its IUPAC name is 5-bromo-4-(3-methylbutylsulfanyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-bromo-4-(3-methylbutylsulfanyl)-1H-pyrimidin-6-one
PubChem CID107754065
Molecular FormulaC9H13BrN2OS
Molecular Weight277.19 g/mol
Exact Mass275.99
IUPAC Name5-bromo-4-(3-methylbutylsulfanyl)-1H-pyrimidin-6-one
SMILESCC(C)CCSc1nc[nH]c(=O)c1Br
InChIInChI=1S/C9H13BrN2OS/c1-6(2)3-4-14-9-7(10)8(13)11-5-12-9/h5-6H,3-4H2,1-2H3,(H,11,12,13)
InChIKeyAFDVCYXAVYVDGX-UHFFFAOYSA-N
XLogP2.67
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.19
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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-iodo-4-(3-methylbutan-2-ylsulfanyl)-1H-pyrimidin-6-one
CID 107754021
5-bromo-4-(3-methylbutan-2-ylsulfanyl)-1H-pyrimidin-6-one
CID 107754028
5-iodo-4-(2-methylbutylsulfanyl)-1H-pyrimidin-6-one
CID 107754040
5-bromo-4-(2-methylbutylsulfanyl)-1H-pyrimidin-6-one
CID 107754048
5-iodo-4-(3-methylbutylsulfanyl)-1H-pyrimidin-6-one
CID 107754058
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-(3-hydroxy-2-methylpropyl)sulfanyl-1H-pyrimidin-6-one
CID 114578910
5-bromo-4-(3-chloro-2-methylpropyl)sulfanyl-1H-pyrimidin-6-one
CID 114599171
5-bromo-4-(4-chlorobutan-2-ylsulfanyl)-1H-pyrimidin-6-one
CID 114599175

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-(3-methylbutylsulfanyl)-1H-pyrimidin-6-one?
The IUPAC name of 5-bromo-4-(3-methylbutylsulfanyl)-1H-pyrimidin-6-one (CID 107754065) is 5-bromo-4-(3-methylbutylsulfanyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-bromo-4-(3-methylbutylsulfanyl)-1H-pyrimidin-6-one?
The canonical SMILES for 5-bromo-4-(3-methylbutylsulfanyl)-1H-pyrimidin-6-one is CC(C)CCSc1nc[nH]c(=O)c1Br.
What is the InChIKey of 5-bromo-4-(3-methylbutylsulfanyl)-1H-pyrimidin-6-one?
The InChIKey is AFDVCYXAVYVDGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BrN2OS/c1-6(2)3-4-14-9-7(10)8(13)11-5-12-9/h5-6H,3-4H2,1-2H3,(H,11,12,13).
What are the key properties of 5-bromo-4-(3-methylbutylsulfanyl)-1H-pyrimidin-6-one?
5-bromo-4-(3-methylbutylsulfanyl)-1H-pyrimidin-6-one has a molecular weight of 277.19 g/mol, XLogP of 2.67, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-(3-methylbutylsulfanyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 107754065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).