4-(4-amino-2,6-difluorophenyl)sulfanyl-5-bromo-1H-pyrimidin-6-one

C10H6BrF2N3OS — CID 114585557

IUPAC4-(4-amino-2,6-difluorophenyl)sulfanyl-5-bromo-1H-pyrimidin-6-one
SMILESNc1cc(F)c(Sc2nc[nH]c(=O)c2Br)c(F)c1
InChIInChI=1S/C10H6BrF2N3OS/c11-7-9(17)15-3-16-10(7)18-8-5(12)1-4(14)2-6(8)13/h1-3H,14H2,(H,15,16,17)
InChIKeyQGEWEMHFFHHUKX-UHFFFAOYSA-N
MW334.15 g/mol
LogP2.54
Rot. Bonds2

About 4-(4-amino-2,6-difluorophenyl)sulfanyl-5-bromo-1H-pyrimidin-6-one

4-(4-amino-2,6-difluorophenyl)sulfanyl-5-bromo-1H-pyrimidin-6-one (PubChem CID 114585557) has the molecular formula C10H6BrF2N3OS and a molecular weight of 334.15 g/mol. Its IUPAC name is 4-(4-amino-2,6-difluorophenyl)sulfanyl-5-bromo-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(4-amino-2,6-difluorophenyl)sulfanyl-5-bromo-1H-pyrimidin-6-one
PubChem CID114585557
Molecular FormulaC10H6BrF2N3OS
Molecular Weight334.15 g/mol
Exact Mass332.94
IUPAC Name4-(4-amino-2,6-difluorophenyl)sulfanyl-5-bromo-1H-pyrimidin-6-one
SMILESNc1cc(F)c(Sc2nc[nH]c(=O)c2Br)c(F)c1
InChIInChI=1S/C10H6BrF2N3OS/c11-7-9(17)15-3-16-10(7)18-8-5(12)1-4(14)2-6(8)13/h1-3H,14H2,(H,15,16,17)
InChIKeyQGEWEMHFFHHUKX-UHFFFAOYSA-N
XLogP2.54
TPSA71.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.15
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-amino-2,6-difluorophenyl)sulfanyl-5-bromo-1H-pyrimidin-6-one?
The IUPAC name of 4-(4-amino-2,6-difluorophenyl)sulfanyl-5-bromo-1H-pyrimidin-6-one (CID 114585557) is 4-(4-amino-2,6-difluorophenyl)sulfanyl-5-bromo-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(4-amino-2,6-difluorophenyl)sulfanyl-5-bromo-1H-pyrimidin-6-one?
The canonical SMILES for 4-(4-amino-2,6-difluorophenyl)sulfanyl-5-bromo-1H-pyrimidin-6-one is Nc1cc(F)c(Sc2nc[nH]c(=O)c2Br)c(F)c1.
What is the InChIKey of 4-(4-amino-2,6-difluorophenyl)sulfanyl-5-bromo-1H-pyrimidin-6-one?
The InChIKey is QGEWEMHFFHHUKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6BrF2N3OS/c11-7-9(17)15-3-16-10(7)18-8-5(12)1-4(14)2-6(8)13/h1-3H,14H2,(H,15,16,17).
What are the key properties of 4-(4-amino-2,6-difluorophenyl)sulfanyl-5-bromo-1H-pyrimidin-6-one?
4-(4-amino-2,6-difluorophenyl)sulfanyl-5-bromo-1H-pyrimidin-6-one has a molecular weight of 334.15 g/mol, XLogP of 2.54, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-amino-2,6-difluorophenyl)sulfanyl-5-bromo-1H-pyrimidin-6-one is sourced from PubChem (CID 114585557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).