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

C7H8BrClN2OS — CID 114599179

IUPAC5-bromo-4-(3-chloropropylsulfanyl)-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(SCCCCl)c1Br
InChIInChI=1S/C7H8BrClN2OS/c8-5-6(12)10-4-11-7(5)13-3-1-2-9/h4H,1-3H2,(H,10,11,12)
InChIKeyNGNQVZJHNFUJHC-UHFFFAOYSA-N
MW283.58 g/mol
LogP2.25
Rot. Bonds4

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

5-bromo-4-(3-chloropropylsulfanyl)-1H-pyrimidin-6-one (PubChem CID 114599179) has the molecular formula C7H8BrClN2OS and a molecular weight of 283.58 g/mol. Its IUPAC name is 5-bromo-4-(3-chloropropylsulfanyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-bromo-4-(3-chloropropylsulfanyl)-1H-pyrimidin-6-one
PubChem CID114599179
Molecular FormulaC7H8BrClN2OS
Molecular Weight283.58 g/mol
Exact Mass281.92
IUPAC Name5-bromo-4-(3-chloropropylsulfanyl)-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(SCCCCl)c1Br
InChIInChI=1S/C7H8BrClN2OS/c8-5-6(12)10-4-11-7(5)13-3-1-2-9/h4H,1-3H2,(H,10,11,12)
InChIKeyNGNQVZJHNFUJHC-UHFFFAOYSA-N
XLogP2.25
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.58
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-4-pentylsulfanyl-1H-pyrimidin-6-one
CID 107754009
5-bromo-4-(2-chloroethylsulfanyl)-1H-pyrimidin-6-one
CID 114599167
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
4-(3-chloropropylsulfanyl)-5-iodo-1H-pyrimidin-6-one
CID 114599180
5-chloro-4-(3-chloropropylsulfanyl)-1H-pyrimidin-6-one
CID 114599182
5-bromo-4-(1-chloropropan-2-ylsulfanyl)-1H-pyrimidin-6-one
CID 114599183
5-bromo-4-ethylsulfanyl-1H-pyrimidin-6-one
CID 114790935
5-bromo-4-propylsulfanyl-1H-pyrimidin-6-one
CID 114790941
5-bromo-4-butan-2-ylsulfanyl-1H-pyrimidin-6-one
CID 114791052
5-bromo-4-butylsulfanyl-1H-pyrimidin-6-one
CID 114791095
5-bromo-4-propan-2-ylsulfanyl-1H-pyrimidin-6-one
CID 114791116

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-(3-chloropropylsulfanyl)-1H-pyrimidin-6-one?
The IUPAC name of 5-bromo-4-(3-chloropropylsulfanyl)-1H-pyrimidin-6-one (CID 114599179) is 5-bromo-4-(3-chloropropylsulfanyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-bromo-4-(3-chloropropylsulfanyl)-1H-pyrimidin-6-one?
The canonical SMILES for 5-bromo-4-(3-chloropropylsulfanyl)-1H-pyrimidin-6-one is O=c1[nH]cnc(SCCCCl)c1Br.
What is the InChIKey of 5-bromo-4-(3-chloropropylsulfanyl)-1H-pyrimidin-6-one?
The InChIKey is NGNQVZJHNFUJHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8BrClN2OS/c8-5-6(12)10-4-11-7(5)13-3-1-2-9/h4H,1-3H2,(H,10,11,12).
What are the key properties of 5-bromo-4-(3-chloropropylsulfanyl)-1H-pyrimidin-6-one?
5-bromo-4-(3-chloropropylsulfanyl)-1H-pyrimidin-6-one has a molecular weight of 283.58 g/mol, XLogP of 2.25, 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-chloropropylsulfanyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 114599179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).