2-[(2-bromo-4-fluorophenyl)methylsulfanyl]-1H-pyrimidin-6-one

C11H8BrFN2OS — CID 60731037

IUPAC2-[(2-bromo-4-fluorophenyl)methylsulfanyl]-1H-pyrimidin-6-one
SMILESO=c1ccnc(SCc2ccc(F)cc2Br)[nH]1
InChIInChI=1S/C11H8BrFN2OS/c12-9-5-8(13)2-1-7(9)6-17-11-14-4-3-10(16)15-11/h1-5H,6H2,(H,14,15,16)
InChIKeyHHEKDTIVAPDFKJ-UHFFFAOYSA-N
MW315.17 g/mol
LogP2.96
Rot. Bonds3

About 2-[(2-bromo-4-fluorophenyl)methylsulfanyl]-1H-pyrimidin-6-one

2-[(2-bromo-4-fluorophenyl)methylsulfanyl]-1H-pyrimidin-6-one (PubChem CID 60731037) has the molecular formula C11H8BrFN2OS and a molecular weight of 315.17 g/mol. Its IUPAC name is 2-[(2-bromo-4-fluorophenyl)methylsulfanyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[(2-bromo-4-fluorophenyl)methylsulfanyl]-1H-pyrimidin-6-one
PubChem CID60731037
Molecular FormulaC11H8BrFN2OS
Molecular Weight315.17 g/mol
Exact Mass313.95
IUPAC Name2-[(2-bromo-4-fluorophenyl)methylsulfanyl]-1H-pyrimidin-6-one
SMILESO=c1ccnc(SCc2ccc(F)cc2Br)[nH]1
InChIInChI=1S/C11H8BrFN2OS/c12-9-5-8(13)2-1-7(9)6-17-11-14-4-3-10(16)15-11/h1-5H,6H2,(H,14,15,16)
InChIKeyHHEKDTIVAPDFKJ-UHFFFAOYSA-N
XLogP2.96
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.17
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromo-4-fluorophenyl)methylsulfanyl]-1H-pyrimidin-6-one?
The IUPAC name of 2-[(2-bromo-4-fluorophenyl)methylsulfanyl]-1H-pyrimidin-6-one (CID 60731037) is 2-[(2-bromo-4-fluorophenyl)methylsulfanyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[(2-bromo-4-fluorophenyl)methylsulfanyl]-1H-pyrimidin-6-one?
The canonical SMILES for 2-[(2-bromo-4-fluorophenyl)methylsulfanyl]-1H-pyrimidin-6-one is O=c1ccnc(SCc2ccc(F)cc2Br)[nH]1.
What is the InChIKey of 2-[(2-bromo-4-fluorophenyl)methylsulfanyl]-1H-pyrimidin-6-one?
The InChIKey is HHEKDTIVAPDFKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrFN2OS/c12-9-5-8(13)2-1-7(9)6-17-11-14-4-3-10(16)15-11/h1-5H,6H2,(H,14,15,16).
What are the key properties of 2-[(2-bromo-4-fluorophenyl)methylsulfanyl]-1H-pyrimidin-6-one?
2-[(2-bromo-4-fluorophenyl)methylsulfanyl]-1H-pyrimidin-6-one has a molecular weight of 315.17 g/mol, XLogP of 2.96, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromo-4-fluorophenyl)methylsulfanyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 60731037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).