5-bromo-4-pentylsulfanyl-1H-pyrimidin-6-one

C9H13BrN2OS — CID 107754009

IUPAC5-bromo-4-pentylsulfanyl-1H-pyrimidin-6-one
SMILESCCCCCSc1nc[nH]c(=O)c1Br
InChIInChI=1S/C9H13BrN2OS/c1-2-3-4-5-14-9-7(10)8(13)11-6-12-9/h6H,2-5H2,1H3,(H,11,12,13)
InChIKeyPQXRQXKNUNHACK-UHFFFAOYSA-N
MW277.19 g/mol
LogP2.81
Rot. Bonds5

About 5-bromo-4-pentylsulfanyl-1H-pyrimidin-6-one

5-bromo-4-pentylsulfanyl-1H-pyrimidin-6-one (PubChem CID 107754009) has the molecular formula C9H13BrN2OS and a molecular weight of 277.19 g/mol. Its IUPAC name is 5-bromo-4-pentylsulfanyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-bromo-4-pentylsulfanyl-1H-pyrimidin-6-one
PubChem CID107754009
Molecular FormulaC9H13BrN2OS
Molecular Weight277.19 g/mol
Exact Mass275.99
IUPAC Name5-bromo-4-pentylsulfanyl-1H-pyrimidin-6-one
SMILESCCCCCSc1nc[nH]c(=O)c1Br
InChIInChI=1S/C9H13BrN2OS/c1-2-3-4-5-14-9-7(10)8(13)11-6-12-9/h6H,2-5H2,1H3,(H,11,12,13)
InChIKeyPQXRQXKNUNHACK-UHFFFAOYSA-N
XLogP2.81
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.19
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-iodo-4-pentylsulfanyl-1H-pyrimidin-6-one
CID 107754002
5-bromo-4-(pentylamino)-1H-pyrimidin-6-one
CID 136955956
6-dodecylsulfanyl-7H-purine
CID 3778984
2-pentylsulfanyl-1,7-dihydropurin-6-one
CID 135469329
5-bromo-4-(4-propan-2-ylphenyl)sulfanyl-1H-pyrimidin-6-one
CID 114790983
2-chloro-6-pentylsulfanyl-7H-purine
CID 107751100
5-bromo-4-(4,5,6-trimethylpyrimidin-2-yl)sulfanyl-1H-pyrimidin-6-one
CID 114791285
4-[3-aminopropyl(propyl)amino]-5-bromo-1H-pyrimidin-6-one
CID 136972544
5-bromo-4-butan-2-yloxy-1H-pyrimidin-6-one
CID 114676255
ethane;3-(4-hexylsulfanyl-1H-imidazol-5-yl)pyridine
CID 145497616
5-bromo-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1H-pyrimidin-6-one
CID 114791134
4-[8-azabicyclo[3.2.1]octan-3-yl(propyl)amino]-5-bromo-1H-pyrimidin-6-one
CID 136977712

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-pentylsulfanyl-1H-pyrimidin-6-one?
The IUPAC name of 5-bromo-4-pentylsulfanyl-1H-pyrimidin-6-one (CID 107754009) is 5-bromo-4-pentylsulfanyl-1H-pyrimidin-6-one.
What is the SMILES notation for 5-bromo-4-pentylsulfanyl-1H-pyrimidin-6-one?
The canonical SMILES for 5-bromo-4-pentylsulfanyl-1H-pyrimidin-6-one is CCCCCSc1nc[nH]c(=O)c1Br.
What is the InChIKey of 5-bromo-4-pentylsulfanyl-1H-pyrimidin-6-one?
The InChIKey is PQXRQXKNUNHACK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BrN2OS/c1-2-3-4-5-14-9-7(10)8(13)11-6-12-9/h6H,2-5H2,1H3,(H,11,12,13).
What are the key properties of 5-bromo-4-pentylsulfanyl-1H-pyrimidin-6-one?
5-bromo-4-pentylsulfanyl-1H-pyrimidin-6-one has a molecular weight of 277.19 g/mol, XLogP of 2.81, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-pentylsulfanyl-1H-pyrimidin-6-one is sourced from PubChem (CID 107754009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).