3-[4-(difluoromethoxy)phenyl]-2-pyrimidin-2-ylsulfanylquinazolin-4-one

C19H12F2N4O2S — CID 2127258

IUPAC3-[4-(difluoromethoxy)phenyl]-2-pyrimidin-2-ylsulfanylquinazolin-4-one
SMILESO=c1c2ccccc2nc(Sc2ncccn2)n1-c1ccc(OC(F)F)cc1
InChIInChI=1S/C19H12F2N4O2S/c20-17(21)27-13-8-6-12(7-9-13)25-16(26)14-4-1-2-5-15(14)24-19(25)28-18-22-10-3-11-23-18/h1-11,17H
InChIKeyGQQIJTHAZDFBFR-UHFFFAOYSA-N
MW398.39 g/mol
LogP3.93
Rot. Bonds5

About 3-[4-(difluoromethoxy)phenyl]-2-pyrimidin-2-ylsulfanylquinazolin-4-one

3-[4-(difluoromethoxy)phenyl]-2-pyrimidin-2-ylsulfanylquinazolin-4-one (PubChem CID 2127258) has the molecular formula C19H12F2N4O2S and a molecular weight of 398.39 g/mol. Its IUPAC name is 3-[4-(difluoromethoxy)phenyl]-2-pyrimidin-2-ylsulfanylquinazolin-4-one.

Molecular Properties

Compound Name3-[4-(difluoromethoxy)phenyl]-2-pyrimidin-2-ylsulfanylquinazolin-4-one
PubChem CID2127258
Molecular FormulaC19H12F2N4O2S
Molecular Weight398.39 g/mol
Exact Mass398.06
IUPAC Name3-[4-(difluoromethoxy)phenyl]-2-pyrimidin-2-ylsulfanylquinazolin-4-one
SMILESO=c1c2ccccc2nc(Sc2ncccn2)n1-c1ccc(OC(F)F)cc1
InChIInChI=1S/C19H12F2N4O2S/c20-17(21)27-13-8-6-12(7-9-13)25-16(26)14-4-1-2-5-15(14)24-19(25)28-18-22-10-3-11-23-18/h1-11,17H
InChIKeyGQQIJTHAZDFBFR-UHFFFAOYSA-N
XLogP3.93
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.39
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(difluoromethoxy)phenyl]-2-pyrimidin-2-ylsulfanylquinazolin-4-one?
The IUPAC name of 3-[4-(difluoromethoxy)phenyl]-2-pyrimidin-2-ylsulfanylquinazolin-4-one (CID 2127258) is 3-[4-(difluoromethoxy)phenyl]-2-pyrimidin-2-ylsulfanylquinazolin-4-one.
What is the SMILES notation for 3-[4-(difluoromethoxy)phenyl]-2-pyrimidin-2-ylsulfanylquinazolin-4-one?
The canonical SMILES for 3-[4-(difluoromethoxy)phenyl]-2-pyrimidin-2-ylsulfanylquinazolin-4-one is O=c1c2ccccc2nc(Sc2ncccn2)n1-c1ccc(OC(F)F)cc1.
What is the InChIKey of 3-[4-(difluoromethoxy)phenyl]-2-pyrimidin-2-ylsulfanylquinazolin-4-one?
The InChIKey is GQQIJTHAZDFBFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12F2N4O2S/c20-17(21)27-13-8-6-12(7-9-13)25-16(26)14-4-1-2-5-15(14)24-19(25)28-18-22-10-3-11-23-18/h1-11,17H.
What are the key properties of 3-[4-(difluoromethoxy)phenyl]-2-pyrimidin-2-ylsulfanylquinazolin-4-one?
3-[4-(difluoromethoxy)phenyl]-2-pyrimidin-2-ylsulfanylquinazolin-4-one has a molecular weight of 398.39 g/mol, XLogP of 3.93, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(difluoromethoxy)phenyl]-2-pyrimidin-2-ylsulfanylquinazolin-4-one is sourced from PubChem (CID 2127258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).