2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1-(3,5-dichlorophenyl)-4,4,6-trimethylpyrimidine

C20H18Cl3FN2S — CID 2730561

IUPAC2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1-(3,5-dichlorophenyl)-4,4,6-trimethylpyrimidine
SMILESCC1=CC(C)(C)N=C(SCc2c(F)cccc2Cl)N1c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C20H18Cl3FN2S/c1-12-10-20(2,3)25-19(26(12)15-8-13(21)7-14(22)9-15)27-11-16-17(23)5-4-6-18(16)24/h4-10H,11H2,1-3H3
InChIKeyJIGDBVUKLIOWAG-UHFFFAOYSA-N
MW443.80 g/mol
LogP7.58
Rot. Bonds3

About 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1-(3,5-dichlorophenyl)-4,4,6-trimethylpyrimidine

2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1-(3,5-dichlorophenyl)-4,4,6-trimethylpyrimidine (PubChem CID 2730561) has the molecular formula C20H18Cl3FN2S and a molecular weight of 443.80 g/mol. Its IUPAC name is 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1-(3,5-dichlorophenyl)-4,4,6-trimethylpyrimidine.

Molecular Properties

Compound Name2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1-(3,5-dichlorophenyl)-4,4,6-trimethylpyrimidine
PubChem CID2730561
Molecular FormulaC20H18Cl3FN2S
Molecular Weight443.80 g/mol
Exact Mass442.02
IUPAC Name2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1-(3,5-dichlorophenyl)-4,4,6-trimethylpyrimidine
SMILESCC1=CC(C)(C)N=C(SCc2c(F)cccc2Cl)N1c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C20H18Cl3FN2S/c1-12-10-20(2,3)25-19(26(12)15-8-13(21)7-14(22)9-15)27-11-16-17(23)5-4-6-18(16)24/h4-10H,11H2,1-3H3
InChIKeyJIGDBVUKLIOWAG-UHFFFAOYSA-N
XLogP7.58
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.80
LogP ≤ 57.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1-(3,5-dichlorophenyl)-4,4,6-trimethylpyrimidine?
The IUPAC name of 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1-(3,5-dichlorophenyl)-4,4,6-trimethylpyrimidine (CID 2730561) is 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1-(3,5-dichlorophenyl)-4,4,6-trimethylpyrimidine.
What is the SMILES notation for 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1-(3,5-dichlorophenyl)-4,4,6-trimethylpyrimidine?
The canonical SMILES for 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1-(3,5-dichlorophenyl)-4,4,6-trimethylpyrimidine is CC1=CC(C)(C)N=C(SCc2c(F)cccc2Cl)N1c1cc(Cl)cc(Cl)c1.
What is the InChIKey of 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1-(3,5-dichlorophenyl)-4,4,6-trimethylpyrimidine?
The InChIKey is JIGDBVUKLIOWAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18Cl3FN2S/c1-12-10-20(2,3)25-19(26(12)15-8-13(21)7-14(22)9-15)27-11-16-17(23)5-4-6-18(16)24/h4-10H,11H2,1-3H3.
What are the key properties of 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1-(3,5-dichlorophenyl)-4,4,6-trimethylpyrimidine?
2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1-(3,5-dichlorophenyl)-4,4,6-trimethylpyrimidine has a molecular weight of 443.80 g/mol, XLogP of 7.58, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1-(3,5-dichlorophenyl)-4,4,6-trimethylpyrimidine is sourced from PubChem (CID 2730561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).