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

C10H7BrFN3OS — CID 66109599

IUPAC2-(2-amino-4-bromo-5-fluorophenyl)sulfanyl-1H-pyrimidin-6-one
SMILESNc1cc(Br)c(F)cc1Sc1nccc(=O)[nH]1
InChIInChI=1S/C10H7BrFN3OS/c11-5-3-7(13)8(4-6(5)12)17-10-14-2-1-9(16)15-10/h1-4H,13H2,(H,14,15,16)
InChIKeyKXDRHGWGQNLRFJ-UHFFFAOYSA-N
MW316.16 g/mol
LogP2.40
Rot. Bonds2

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

2-(2-amino-4-bromo-5-fluorophenyl)sulfanyl-1H-pyrimidin-6-one (PubChem CID 66109599) has the molecular formula C10H7BrFN3OS and a molecular weight of 316.16 g/mol. Its IUPAC name is 2-(2-amino-4-bromo-5-fluorophenyl)sulfanyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-(2-amino-4-bromo-5-fluorophenyl)sulfanyl-1H-pyrimidin-6-one
PubChem CID66109599
Molecular FormulaC10H7BrFN3OS
Molecular Weight316.16 g/mol
Exact Mass314.95
IUPAC Name2-(2-amino-4-bromo-5-fluorophenyl)sulfanyl-1H-pyrimidin-6-one
SMILESNc1cc(Br)c(F)cc1Sc1nccc(=O)[nH]1
InChIInChI=1S/C10H7BrFN3OS/c11-5-3-7(13)8(4-6(5)12)17-10-14-2-1-9(16)15-10/h1-4H,13H2,(H,14,15,16)
InChIKeyKXDRHGWGQNLRFJ-UHFFFAOYSA-N
XLogP2.40
TPSA71.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.16
LogP ≤ 52.40
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 2-(2-amino-4-bromo-5-fluorophenyl)sulfanyl-1H-pyrimidin-6-one?
The IUPAC name of 2-(2-amino-4-bromo-5-fluorophenyl)sulfanyl-1H-pyrimidin-6-one (CID 66109599) is 2-(2-amino-4-bromo-5-fluorophenyl)sulfanyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-(2-amino-4-bromo-5-fluorophenyl)sulfanyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-(2-amino-4-bromo-5-fluorophenyl)sulfanyl-1H-pyrimidin-6-one is Nc1cc(Br)c(F)cc1Sc1nccc(=O)[nH]1.
What is the InChIKey of 2-(2-amino-4-bromo-5-fluorophenyl)sulfanyl-1H-pyrimidin-6-one?
The InChIKey is KXDRHGWGQNLRFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrFN3OS/c11-5-3-7(13)8(4-6(5)12)17-10-14-2-1-9(16)15-10/h1-4H,13H2,(H,14,15,16).
What are the key properties of 2-(2-amino-4-bromo-5-fluorophenyl)sulfanyl-1H-pyrimidin-6-one?
2-(2-amino-4-bromo-5-fluorophenyl)sulfanyl-1H-pyrimidin-6-one has a molecular weight of 316.16 g/mol, XLogP of 2.40, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-4-bromo-5-fluorophenyl)sulfanyl-1H-pyrimidin-6-one is sourced from PubChem (CID 66109599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).