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

C10H5BrF2N2OS — CID 114791075

IUPAC5-bromo-4-(3,4-difluorophenyl)sulfanyl-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(Sc2ccc(F)c(F)c2)c1Br
InChIInChI=1S/C10H5BrF2N2OS/c11-8-9(16)14-4-15-10(8)17-5-1-2-6(12)7(13)3-5/h1-4H,(H,14,15,16)
InChIKeyAPUWBINQAHXNII-UHFFFAOYSA-N
MW319.13 g/mol
LogP2.96
Rot. Bonds2

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

5-bromo-4-(3,4-difluorophenyl)sulfanyl-1H-pyrimidin-6-one (PubChem CID 114791075) has the molecular formula C10H5BrF2N2OS and a molecular weight of 319.13 g/mol. Its IUPAC name is 5-bromo-4-(3,4-difluorophenyl)sulfanyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-bromo-4-(3,4-difluorophenyl)sulfanyl-1H-pyrimidin-6-one
PubChem CID114791075
Molecular FormulaC10H5BrF2N2OS
Molecular Weight319.13 g/mol
Exact Mass317.93
IUPAC Name5-bromo-4-(3,4-difluorophenyl)sulfanyl-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(Sc2ccc(F)c(F)c2)c1Br
InChIInChI=1S/C10H5BrF2N2OS/c11-8-9(16)14-4-15-10(8)17-5-1-2-6(12)7(13)3-5/h1-4H,(H,14,15,16)
InChIKeyAPUWBINQAHXNII-UHFFFAOYSA-N
XLogP2.96
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.13
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-(3,4-difluorophenyl)sulfanyl-1H-pyrimidin-6-one?
The IUPAC name of 5-bromo-4-(3,4-difluorophenyl)sulfanyl-1H-pyrimidin-6-one (CID 114791075) is 5-bromo-4-(3,4-difluorophenyl)sulfanyl-1H-pyrimidin-6-one.
What is the SMILES notation for 5-bromo-4-(3,4-difluorophenyl)sulfanyl-1H-pyrimidin-6-one?
The canonical SMILES for 5-bromo-4-(3,4-difluorophenyl)sulfanyl-1H-pyrimidin-6-one is O=c1[nH]cnc(Sc2ccc(F)c(F)c2)c1Br.
What is the InChIKey of 5-bromo-4-(3,4-difluorophenyl)sulfanyl-1H-pyrimidin-6-one?
The InChIKey is APUWBINQAHXNII-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5BrF2N2OS/c11-8-9(16)14-4-15-10(8)17-5-1-2-6(12)7(13)3-5/h1-4H,(H,14,15,16).
What are the key properties of 5-bromo-4-(3,4-difluorophenyl)sulfanyl-1H-pyrimidin-6-one?
5-bromo-4-(3,4-difluorophenyl)sulfanyl-1H-pyrimidin-6-one has a molecular weight of 319.13 g/mol, XLogP of 2.96, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-(3,4-difluorophenyl)sulfanyl-1H-pyrimidin-6-one is sourced from PubChem (CID 114791075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).