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

C13H13BrFN3OS — CID 136960340

IUPAC2-(2-amino-5-bromo-4-fluorophenyl)sulfanyl-4-propyl-1H-pyrimidin-6-one
SMILESCCCc1cc(=O)[nH]c(Sc2cc(Br)c(F)cc2N)n1
InChIInChI=1S/C13H13BrFN3OS/c1-2-3-7-4-12(19)18-13(17-7)20-11-5-8(14)9(15)6-10(11)16/h4-6H,2-3,16H2,1H3,(H,17,18,19)
InChIKeyPTYCPLJGDHAVTK-UHFFFAOYSA-N
MW358.24 g/mol
LogP3.36
Rot. Bonds4

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

2-(2-amino-5-bromo-4-fluorophenyl)sulfanyl-4-propyl-1H-pyrimidin-6-one (PubChem CID 136960340) has the molecular formula C13H13BrFN3OS and a molecular weight of 358.24 g/mol. Its IUPAC name is 2-(2-amino-5-bromo-4-fluorophenyl)sulfanyl-4-propyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-(2-amino-5-bromo-4-fluorophenyl)sulfanyl-4-propyl-1H-pyrimidin-6-one
PubChem CID136960340
Molecular FormulaC13H13BrFN3OS
Molecular Weight358.24 g/mol
Exact Mass356.99
IUPAC Name2-(2-amino-5-bromo-4-fluorophenyl)sulfanyl-4-propyl-1H-pyrimidin-6-one
SMILESCCCc1cc(=O)[nH]c(Sc2cc(Br)c(F)cc2N)n1
InChIInChI=1S/C13H13BrFN3OS/c1-2-3-7-4-12(19)18-13(17-7)20-11-5-8(14)9(15)6-10(11)16/h4-6H,2-3,16H2,1H3,(H,17,18,19)
InChIKeyPTYCPLJGDHAVTK-UHFFFAOYSA-N
XLogP3.36
TPSA71.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.24
LogP ≤ 53.36
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-5-bromo-4-fluorophenyl)sulfanyl-4-propyl-1H-pyrimidin-6-one?
The IUPAC name of 2-(2-amino-5-bromo-4-fluorophenyl)sulfanyl-4-propyl-1H-pyrimidin-6-one (CID 136960340) is 2-(2-amino-5-bromo-4-fluorophenyl)sulfanyl-4-propyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-(2-amino-5-bromo-4-fluorophenyl)sulfanyl-4-propyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-(2-amino-5-bromo-4-fluorophenyl)sulfanyl-4-propyl-1H-pyrimidin-6-one is CCCc1cc(=O)[nH]c(Sc2cc(Br)c(F)cc2N)n1.
What is the InChIKey of 2-(2-amino-5-bromo-4-fluorophenyl)sulfanyl-4-propyl-1H-pyrimidin-6-one?
The InChIKey is PTYCPLJGDHAVTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrFN3OS/c1-2-3-7-4-12(19)18-13(17-7)20-11-5-8(14)9(15)6-10(11)16/h4-6H,2-3,16H2,1H3,(H,17,18,19).
What are the key properties of 2-(2-amino-5-bromo-4-fluorophenyl)sulfanyl-4-propyl-1H-pyrimidin-6-one?
2-(2-amino-5-bromo-4-fluorophenyl)sulfanyl-4-propyl-1H-pyrimidin-6-one has a molecular weight of 358.24 g/mol, XLogP of 3.36, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-5-bromo-4-fluorophenyl)sulfanyl-4-propyl-1H-pyrimidin-6-one is sourced from PubChem (CID 136960340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).