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

C18H19ClF2N2O2S — CID 87250149

IUPAC4-chloro-2-[(2,3-difluorophenyl)methylsulfanyl]-6-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethyl]pyrimidine
SMILESCC1(C)OCC(CCc2cc(Cl)nc(SCc3cccc(F)c3F)n2)O1
InChIInChI=1S/C18H19ClF2N2O2S/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/h3-5,8,13H,6-7,9-10H2,1-2H3
InChIKeyIWLCWNGOBZODGV-UHFFFAOYSA-N
MW400.88 g/mol
LogP4.78
Rot. Bonds6

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

4-chloro-2-[(2,3-difluorophenyl)methylsulfanyl]-6-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethyl]pyrimidine (PubChem CID 87250149) has the molecular formula C18H19ClF2N2O2S and a molecular weight of 400.88 g/mol. Its IUPAC name is 4-chloro-2-[(2,3-difluorophenyl)methylsulfanyl]-6-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethyl]pyrimidine.

Molecular Properties

Compound Name4-chloro-2-[(2,3-difluorophenyl)methylsulfanyl]-6-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethyl]pyrimidine
PubChem CID87250149
Molecular FormulaC18H19ClF2N2O2S
Molecular Weight400.88 g/mol
Exact Mass400.08
IUPAC Name4-chloro-2-[(2,3-difluorophenyl)methylsulfanyl]-6-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethyl]pyrimidine
SMILESCC1(C)OCC(CCc2cc(Cl)nc(SCc3cccc(F)c3F)n2)O1
InChIInChI=1S/C18H19ClF2N2O2S/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/h3-5,8,13H,6-7,9-10H2,1-2H3
InChIKeyIWLCWNGOBZODGV-UHFFFAOYSA-N
XLogP4.78
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.88
LogP ≤ 54.78
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)ethyl]pyrimidine?
The IUPAC name of 4-chloro-2-[(2,3-difluorophenyl)methylsulfanyl]-6-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethyl]pyrimidine (CID 87250149) is 4-chloro-2-[(2,3-difluorophenyl)methylsulfanyl]-6-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethyl]pyrimidine.
What is the SMILES notation for 4-chloro-2-[(2,3-difluorophenyl)methylsulfanyl]-6-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethyl]pyrimidine?
The canonical SMILES for 4-chloro-2-[(2,3-difluorophenyl)methylsulfanyl]-6-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethyl]pyrimidine is CC1(C)OCC(CCc2cc(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)ethyl]pyrimidine?
The InChIKey is IWLCWNGOBZODGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClF2N2O2S/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/h3-5,8,13H,6-7,9-10H2,1-2H3.
What are the key properties of 4-chloro-2-[(2,3-difluorophenyl)methylsulfanyl]-6-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethyl]pyrimidine?
4-chloro-2-[(2,3-difluorophenyl)methylsulfanyl]-6-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethyl]pyrimidine has a molecular weight of 400.88 g/mol, XLogP of 4.78, 6 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)ethyl]pyrimidine is sourced from PubChem (CID 87250149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).