2-(2-amino-3,5-difluorophenyl)sulfanyl-1H-pyrimidin-6-one

C10H7F2N3OS — CID 115507599

IUPAC2-(2-amino-3,5-difluorophenyl)sulfanyl-1H-pyrimidin-6-one
SMILESNc1c(F)cc(F)cc1Sc1nccc(=O)[nH]1
InChIInChI=1S/C10H7F2N3OS/c11-5-3-6(12)9(13)7(4-5)17-10-14-2-1-8(16)15-10/h1-4H,13H2,(H,14,15,16)
InChIKeyJLEQSWQRGSXFOP-UHFFFAOYSA-N
MW255.25 g/mol
LogP1.78
Rot. Bonds2

About 2-(2-amino-3,5-difluorophenyl)sulfanyl-1H-pyrimidin-6-one

2-(2-amino-3,5-difluorophenyl)sulfanyl-1H-pyrimidin-6-one (PubChem CID 115507599) has the molecular formula C10H7F2N3OS and a molecular weight of 255.25 g/mol. Its IUPAC name is 2-(2-amino-3,5-difluorophenyl)sulfanyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-(2-amino-3,5-difluorophenyl)sulfanyl-1H-pyrimidin-6-one
PubChem CID115507599
Molecular FormulaC10H7F2N3OS
Molecular Weight255.25 g/mol
Exact Mass255.03
IUPAC Name2-(2-amino-3,5-difluorophenyl)sulfanyl-1H-pyrimidin-6-one
SMILESNc1c(F)cc(F)cc1Sc1nccc(=O)[nH]1
InChIInChI=1S/C10H7F2N3OS/c11-5-3-6(12)9(13)7(4-5)17-10-14-2-1-8(16)15-10/h1-4H,13H2,(H,14,15,16)
InChIKeyJLEQSWQRGSXFOP-UHFFFAOYSA-N
XLogP1.78
TPSA71.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.25
LogP ≤ 51.78
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-3,5-difluorophenyl)sulfanyl-1H-pyrimidin-6-one?
The IUPAC name of 2-(2-amino-3,5-difluorophenyl)sulfanyl-1H-pyrimidin-6-one (CID 115507599) is 2-(2-amino-3,5-difluorophenyl)sulfanyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-(2-amino-3,5-difluorophenyl)sulfanyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-(2-amino-3,5-difluorophenyl)sulfanyl-1H-pyrimidin-6-one is Nc1c(F)cc(F)cc1Sc1nccc(=O)[nH]1.
What is the InChIKey of 2-(2-amino-3,5-difluorophenyl)sulfanyl-1H-pyrimidin-6-one?
The InChIKey is JLEQSWQRGSXFOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7F2N3OS/c11-5-3-6(12)9(13)7(4-5)17-10-14-2-1-8(16)15-10/h1-4H,13H2,(H,14,15,16).
What are the key properties of 2-(2-amino-3,5-difluorophenyl)sulfanyl-1H-pyrimidin-6-one?
2-(2-amino-3,5-difluorophenyl)sulfanyl-1H-pyrimidin-6-one has a molecular weight of 255.25 g/mol, XLogP of 1.78, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-3,5-difluorophenyl)sulfanyl-1H-pyrimidin-6-one is sourced from PubChem (CID 115507599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).