2-[4,6-dichloro-2-[(2,3-difluorophenyl)methylsulfanyl]pyrimidin-5-yl]acetic acid

C13H8Cl2F2N2O2S — CID 22288510

IUPAC2-[4,6-dichloro-2-[(2,3-difluorophenyl)methylsulfanyl]pyrimidin-5-yl]acetic acid
SMILESO=C(O)Cc1c(Cl)nc(SCc2cccc(F)c2F)nc1Cl
InChIInChI=1S/C13H8Cl2F2N2O2S/c14-11-7(4-9(20)21)12(15)19-13(18-11)22-5-6-2-1-3-8(16)10(6)17/h1-3H,4-5H2,(H,20,21)
InChIKeyGXDVGDLDGHOMEH-UHFFFAOYSA-N
MW365.19 g/mol
LogP3.98
Rot. Bonds5

About 2-[4,6-dichloro-2-[(2,3-difluorophenyl)methylsulfanyl]pyrimidin-5-yl]acetic acid

2-[4,6-dichloro-2-[(2,3-difluorophenyl)methylsulfanyl]pyrimidin-5-yl]acetic acid (PubChem CID 22288510) has the molecular formula C13H8Cl2F2N2O2S and a molecular weight of 365.19 g/mol. Its IUPAC name is 2-[4,6-dichloro-2-[(2,3-difluorophenyl)methylsulfanyl]pyrimidin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[4,6-dichloro-2-[(2,3-difluorophenyl)methylsulfanyl]pyrimidin-5-yl]acetic acid
PubChem CID22288510
Molecular FormulaC13H8Cl2F2N2O2S
Molecular Weight365.19 g/mol
Exact Mass363.97
IUPAC Name2-[4,6-dichloro-2-[(2,3-difluorophenyl)methylsulfanyl]pyrimidin-5-yl]acetic acid
SMILESO=C(O)Cc1c(Cl)nc(SCc2cccc(F)c2F)nc1Cl
InChIInChI=1S/C13H8Cl2F2N2O2S/c14-11-7(4-9(20)21)12(15)19-13(18-11)22-5-6-2-1-3-8(16)10(6)17/h1-3H,4-5H2,(H,20,21)
InChIKeyGXDVGDLDGHOMEH-UHFFFAOYSA-N
XLogP3.98
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.19
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4,6-dichloro-2-[(2,3-difluorophenyl)methylsulfanyl]pyrimidin-5-yl]acetic acid?
The IUPAC name of 2-[4,6-dichloro-2-[(2,3-difluorophenyl)methylsulfanyl]pyrimidin-5-yl]acetic acid (CID 22288510) is 2-[4,6-dichloro-2-[(2,3-difluorophenyl)methylsulfanyl]pyrimidin-5-yl]acetic acid.
What is the SMILES notation for 2-[4,6-dichloro-2-[(2,3-difluorophenyl)methylsulfanyl]pyrimidin-5-yl]acetic acid?
The canonical SMILES for 2-[4,6-dichloro-2-[(2,3-difluorophenyl)methylsulfanyl]pyrimidin-5-yl]acetic acid is O=C(O)Cc1c(Cl)nc(SCc2cccc(F)c2F)nc1Cl.
What is the InChIKey of 2-[4,6-dichloro-2-[(2,3-difluorophenyl)methylsulfanyl]pyrimidin-5-yl]acetic acid?
The InChIKey is GXDVGDLDGHOMEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8Cl2F2N2O2S/c14-11-7(4-9(20)21)12(15)19-13(18-11)22-5-6-2-1-3-8(16)10(6)17/h1-3H,4-5H2,(H,20,21).
What are the key properties of 2-[4,6-dichloro-2-[(2,3-difluorophenyl)methylsulfanyl]pyrimidin-5-yl]acetic acid?
2-[4,6-dichloro-2-[(2,3-difluorophenyl)methylsulfanyl]pyrimidin-5-yl]acetic acid has a molecular weight of 365.19 g/mol, XLogP of 3.98, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,6-dichloro-2-[(2,3-difluorophenyl)methylsulfanyl]pyrimidin-5-yl]acetic acid is sourced from PubChem (CID 22288510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).