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

C11H15BrN2OS — CID 114791185

IUPAC5-bromo-4-(3-methylcyclohexyl)sulfanyl-1H-pyrimidin-6-one
SMILESCC1CCCC(Sc2nc[nH]c(=O)c2Br)C1
InChIInChI=1S/C11H15BrN2OS/c1-7-3-2-4-8(5-7)16-11-9(12)10(15)13-6-14-11/h6-8H,2-5H2,1H3,(H,13,14,15)
InChIKeySNACORSGTJVRQT-UHFFFAOYSA-N
MW303.23 g/mol
LogP3.20
Rot. Bonds2

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

5-bromo-4-(3-methylcyclohexyl)sulfanyl-1H-pyrimidin-6-one (PubChem CID 114791185) has the molecular formula C11H15BrN2OS and a molecular weight of 303.23 g/mol. Its IUPAC name is 5-bromo-4-(3-methylcyclohexyl)sulfanyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-bromo-4-(3-methylcyclohexyl)sulfanyl-1H-pyrimidin-6-one
PubChem CID114791185
Molecular FormulaC11H15BrN2OS
Molecular Weight303.23 g/mol
Exact Mass302.01
IUPAC Name5-bromo-4-(3-methylcyclohexyl)sulfanyl-1H-pyrimidin-6-one
SMILESCC1CCCC(Sc2nc[nH]c(=O)c2Br)C1
InChIInChI=1S/C11H15BrN2OS/c1-7-3-2-4-8(5-7)16-11-9(12)10(15)13-6-14-11/h6-8H,2-5H2,1H3,(H,13,14,15)
InChIKeySNACORSGTJVRQT-UHFFFAOYSA-N
XLogP3.20
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.23
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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-(2-methylpropylsulfanyl)-1H-pyrimidin-6-one
CID 114791055
5-bromo-4-cyclohexylsulfanyl-1H-pyrimidin-6-one
CID 114791113
5-chloro-4-(3-methylcyclohexyl)sulfanyl-1H-pyrimidin-6-one
CID 114791186
5-iodo-4-(3-methylcyclohexyl)sulfanyl-1H-pyrimidin-6-one
CID 114791188
5-bromo-4-(cyclopentylmethylsulfanyl)-1H-pyrimidin-6-one
CID 114791238
5-bromo-4-[(1-methylsulfanylcyclohexyl)methylamino]-1H-pyrimidin-6-one
CID 136762619

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-(3-methylcyclohexyl)sulfanyl-1H-pyrimidin-6-one?
The IUPAC name of 5-bromo-4-(3-methylcyclohexyl)sulfanyl-1H-pyrimidin-6-one (CID 114791185) is 5-bromo-4-(3-methylcyclohexyl)sulfanyl-1H-pyrimidin-6-one.
What is the SMILES notation for 5-bromo-4-(3-methylcyclohexyl)sulfanyl-1H-pyrimidin-6-one?
The canonical SMILES for 5-bromo-4-(3-methylcyclohexyl)sulfanyl-1H-pyrimidin-6-one is CC1CCCC(Sc2nc[nH]c(=O)c2Br)C1.
What is the InChIKey of 5-bromo-4-(3-methylcyclohexyl)sulfanyl-1H-pyrimidin-6-one?
The InChIKey is SNACORSGTJVRQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrN2OS/c1-7-3-2-4-8(5-7)16-11-9(12)10(15)13-6-14-11/h6-8H,2-5H2,1H3,(H,13,14,15).
What are the key properties of 5-bromo-4-(3-methylcyclohexyl)sulfanyl-1H-pyrimidin-6-one?
5-bromo-4-(3-methylcyclohexyl)sulfanyl-1H-pyrimidin-6-one has a molecular weight of 303.23 g/mol, XLogP of 3.20, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-(3-methylcyclohexyl)sulfanyl-1H-pyrimidin-6-one is sourced from PubChem (CID 114791185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).