5-chloro-4-[2-(difluoromethylsulfanyl)anilino]-1H-pyrimidin-6-one

C11H8ClF2N3OS — CID 136970449

IUPAC5-chloro-4-[2-(difluoromethylsulfanyl)anilino]-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(Nc2ccccc2SC(F)F)c1Cl
InChIInChI=1S/C11H8ClF2N3OS/c12-8-9(15-5-16-10(8)18)17-6-3-1-2-4-7(6)19-11(13)14/h1-5,11H,(H2,15,16,17,18)
InChIKeyCWCCEJLOHMKTCZ-UHFFFAOYSA-N
MW303.72 g/mol
LogP3.48
Rot. Bonds4

About 5-chloro-4-[2-(difluoromethylsulfanyl)anilino]-1H-pyrimidin-6-one

5-chloro-4-[2-(difluoromethylsulfanyl)anilino]-1H-pyrimidin-6-one (PubChem CID 136970449) has the molecular formula C11H8ClF2N3OS and a molecular weight of 303.72 g/mol. Its IUPAC name is 5-chloro-4-[2-(difluoromethylsulfanyl)anilino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-chloro-4-[2-(difluoromethylsulfanyl)anilino]-1H-pyrimidin-6-one
PubChem CID136970449
Molecular FormulaC11H8ClF2N3OS
Molecular Weight303.72 g/mol
Exact Mass303.00
IUPAC Name5-chloro-4-[2-(difluoromethylsulfanyl)anilino]-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(Nc2ccccc2SC(F)F)c1Cl
InChIInChI=1S/C11H8ClF2N3OS/c12-8-9(15-5-16-10(8)18)17-6-3-1-2-4-7(6)19-11(13)14/h1-5,11H,(H2,15,16,17,18)
InChIKeyCWCCEJLOHMKTCZ-UHFFFAOYSA-N
XLogP3.48
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.72
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[2-(difluoromethylsulfanyl)anilino]-1H-pyrimidin-6-one?
The IUPAC name of 5-chloro-4-[2-(difluoromethylsulfanyl)anilino]-1H-pyrimidin-6-one (CID 136970449) is 5-chloro-4-[2-(difluoromethylsulfanyl)anilino]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-chloro-4-[2-(difluoromethylsulfanyl)anilino]-1H-pyrimidin-6-one?
The canonical SMILES for 5-chloro-4-[2-(difluoromethylsulfanyl)anilino]-1H-pyrimidin-6-one is O=c1[nH]cnc(Nc2ccccc2SC(F)F)c1Cl.
What is the InChIKey of 5-chloro-4-[2-(difluoromethylsulfanyl)anilino]-1H-pyrimidin-6-one?
The InChIKey is CWCCEJLOHMKTCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClF2N3OS/c12-8-9(15-5-16-10(8)18)17-6-3-1-2-4-7(6)19-11(13)14/h1-5,11H,(H2,15,16,17,18).
What are the key properties of 5-chloro-4-[2-(difluoromethylsulfanyl)anilino]-1H-pyrimidin-6-one?
5-chloro-4-[2-(difluoromethylsulfanyl)anilino]-1H-pyrimidin-6-one has a molecular weight of 303.72 g/mol, XLogP of 3.48, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[2-(difluoromethylsulfanyl)anilino]-1H-pyrimidin-6-one is sourced from PubChem (CID 136970449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).