4-chloro-2-[(2,3-difluorophenyl)methylsulfanyl]-6-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethenyl]pyrimidine

C18H17ClF2N2O2S — CID 86619862

IUPAC4-chloro-2-[(2,3-difluorophenyl)methylsulfanyl]-6-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethenyl]pyrimidine
SMILESCC1(C)OCC(C=Cc2cc(Cl)nc(SCc3cccc(F)c3F)n2)O1
InChIInChI=1S/C18H17ClF2N2O2S/c1-18(2)24-9-13(25-18)7-6-12-8-15(19)23-17(22-12)26-10-11-4-3-5-14(20)16(11)21/h3-8,13H,9-10H2,1-2H3
InChIKeyYOKYYPYCWVEYGB-UHFFFAOYSA-N
MW398.86 g/mol
LogP4.87
Rot. Bonds5

About 4-chloro-2-[(2,3-difluorophenyl)methylsulfanyl]-6-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethenyl]pyrimidine

4-chloro-2-[(2,3-difluorophenyl)methylsulfanyl]-6-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethenyl]pyrimidine (PubChem CID 86619862) has the molecular formula C18H17ClF2N2O2S and a molecular weight of 398.86 g/mol. Its IUPAC name is 4-chloro-2-[(2,3-difluorophenyl)methylsulfanyl]-6-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethenyl]pyrimidine.

Molecular Properties

Compound Name4-chloro-2-[(2,3-difluorophenyl)methylsulfanyl]-6-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethenyl]pyrimidine
PubChem CID86619862
Molecular FormulaC18H17ClF2N2O2S
Molecular Weight398.86 g/mol
Exact Mass398.07
IUPAC Name4-chloro-2-[(2,3-difluorophenyl)methylsulfanyl]-6-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethenyl]pyrimidine
SMILESCC1(C)OCC(C=Cc2cc(Cl)nc(SCc3cccc(F)c3F)n2)O1
InChIInChI=1S/C18H17ClF2N2O2S/c1-18(2)24-9-13(25-18)7-6-12-8-15(19)23-17(22-12)26-10-11-4-3-5-14(20)16(11)21/h3-8,13H,9-10H2,1-2H3
InChIKeyYOKYYPYCWVEYGB-UHFFFAOYSA-N
XLogP4.87
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.86
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[(2,3-difluorophenyl)methylsulfanyl]-6-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethenyl]pyrimidine?
The IUPAC name of 4-chloro-2-[(2,3-difluorophenyl)methylsulfanyl]-6-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethenyl]pyrimidine (CID 86619862) is 4-chloro-2-[(2,3-difluorophenyl)methylsulfanyl]-6-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethenyl]pyrimidine.
What is the SMILES notation for 4-chloro-2-[(2,3-difluorophenyl)methylsulfanyl]-6-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethenyl]pyrimidine?
The canonical SMILES for 4-chloro-2-[(2,3-difluorophenyl)methylsulfanyl]-6-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethenyl]pyrimidine is CC1(C)OCC(C=Cc2cc(Cl)nc(SCc3cccc(F)c3F)n2)O1.
What is the InChIKey of 4-chloro-2-[(2,3-difluorophenyl)methylsulfanyl]-6-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethenyl]pyrimidine?
The InChIKey is YOKYYPYCWVEYGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClF2N2O2S/c1-18(2)24-9-13(25-18)7-6-12-8-15(19)23-17(22-12)26-10-11-4-3-5-14(20)16(11)21/h3-8,13H,9-10H2,1-2H3.
What are the key properties of 4-chloro-2-[(2,3-difluorophenyl)methylsulfanyl]-6-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethenyl]pyrimidine?
4-chloro-2-[(2,3-difluorophenyl)methylsulfanyl]-6-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethenyl]pyrimidine has a molecular weight of 398.86 g/mol, XLogP of 4.87, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[(2,3-difluorophenyl)methylsulfanyl]-6-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethenyl]pyrimidine is sourced from PubChem (CID 86619862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).