4,6-dichloro-2-(2,3-dihydro-1,4-benzoxathiin-2-yl)-5-fluoropyrimidine

C12H7Cl2FN2OS — CID 106600626

IUPAC4,6-dichloro-2-(2,3-dihydro-1,4-benzoxathiin-2-yl)-5-fluoropyrimidine
SMILESFc1c(Cl)nc(C2CSc3ccccc3O2)nc1Cl
InChIInChI=1S/C12H7Cl2FN2OS/c13-10-9(15)11(14)17-12(16-10)7-5-19-8-4-2-1-3-6(8)18-7/h1-4,7H,5H2
InChIKeyWMVSJBGIZOLSLE-UHFFFAOYSA-N
MW317.17 g/mol
LogP4.15
Rot. Bonds1

About 4,6-dichloro-2-(2,3-dihydro-1,4-benzoxathiin-2-yl)-5-fluoropyrimidine

4,6-dichloro-2-(2,3-dihydro-1,4-benzoxathiin-2-yl)-5-fluoropyrimidine (PubChem CID 106600626) has the molecular formula C12H7Cl2FN2OS and a molecular weight of 317.17 g/mol. Its IUPAC name is 4,6-dichloro-2-(2,3-dihydro-1,4-benzoxathiin-2-yl)-5-fluoropyrimidine.

Molecular Properties

Compound Name4,6-dichloro-2-(2,3-dihydro-1,4-benzoxathiin-2-yl)-5-fluoropyrimidine
PubChem CID106600626
Molecular FormulaC12H7Cl2FN2OS
Molecular Weight317.17 g/mol
Exact Mass315.96
IUPAC Name4,6-dichloro-2-(2,3-dihydro-1,4-benzoxathiin-2-yl)-5-fluoropyrimidine
SMILESFc1c(Cl)nc(C2CSc3ccccc3O2)nc1Cl
InChIInChI=1S/C12H7Cl2FN2OS/c13-10-9(15)11(14)17-12(16-10)7-5-19-8-4-2-1-3-6(8)18-7/h1-4,7H,5H2
InChIKeyWMVSJBGIZOLSLE-UHFFFAOYSA-N
XLogP4.15
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.17
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4,6-Dichloro-5-fluoro-2-(phenoxymethyl)pyrimidine
CID 80550204
4,6-Dichloro-2-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-fluoropyrimidine
CID 80550351
4,6-Dichloro-2-[(2-fluorophenoxy)methyl]pyrimidine
CID 82169645
4,6-Dichloro-2-[(4-fluorophenoxy)methyl]pyrimidine
CID 82169646
2-(2,3-Dihydro-1,4-benzoxathiin-2-yl)-5-fluoro-6-methylpyrimidin-4-amine
CID 106601884
2-(2,3-dihydro-1,4-benzoxathiin-2-yl)-5-fluoro-N,6-dimethylpyrimidin-4-amine
CID 106601885
2-(2,3-dihydro-1,4-benzoxathiin-2-yl)-N-ethyl-5-fluoro-6-methylpyrimidin-4-amine
CID 106601886
4-Chloro-6-(2-methylsulfanylphenoxy)-2-(trifluoromethyl)pyrimidine
CID 106766788
4-Chloro-2-(2,3-dihydro-1,4-benzoxathiin-2-yl)-5-fluoro-6-methylpyrimidine
CID 113854930
4,6-Dichloro-5-(2-methoxyphenyl)sulfanyl-2-methylpyrimidine
CID 19934751
4,6-Dichloro-2-methyl-5-(2-methylsulfanylphenoxy)pyrimidine
CID 153887953
4-Chloro-2-methyl-6-(2-methylsulfanylphenoxy)pyrimidine
CID 55244241

Frequently Asked Questions

What is the IUPAC name of 4,6-dichloro-2-(2,3-dihydro-1,4-benzoxathiin-2-yl)-5-fluoropyrimidine?
The IUPAC name of 4,6-dichloro-2-(2,3-dihydro-1,4-benzoxathiin-2-yl)-5-fluoropyrimidine (CID 106600626) is 4,6-dichloro-2-(2,3-dihydro-1,4-benzoxathiin-2-yl)-5-fluoropyrimidine.
What is the SMILES notation for 4,6-dichloro-2-(2,3-dihydro-1,4-benzoxathiin-2-yl)-5-fluoropyrimidine?
The canonical SMILES for 4,6-dichloro-2-(2,3-dihydro-1,4-benzoxathiin-2-yl)-5-fluoropyrimidine is Fc1c(Cl)nc(C2CSc3ccccc3O2)nc1Cl.
What is the InChIKey of 4,6-dichloro-2-(2,3-dihydro-1,4-benzoxathiin-2-yl)-5-fluoropyrimidine?
The InChIKey is WMVSJBGIZOLSLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7Cl2FN2OS/c13-10-9(15)11(14)17-12(16-10)7-5-19-8-4-2-1-3-6(8)18-7/h1-4,7H,5H2.
What are the key properties of 4,6-dichloro-2-(2,3-dihydro-1,4-benzoxathiin-2-yl)-5-fluoropyrimidine?
4,6-dichloro-2-(2,3-dihydro-1,4-benzoxathiin-2-yl)-5-fluoropyrimidine has a molecular weight of 317.17 g/mol, XLogP of 4.15, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dichloro-2-(2,3-dihydro-1,4-benzoxathiin-2-yl)-5-fluoropyrimidine is sourced from PubChem (CID 106600626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).