2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-(4-methoxyphenyl)pyrimidine

C18H14ClFN2OS — CID 2823616

IUPAC2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-(4-methoxyphenyl)pyrimidine
SMILESCOc1ccc(-c2ccnc(SCc3c(F)cccc3Cl)n2)cc1
InChIInChI=1S/C18H14ClFN2OS/c1-23-13-7-5-12(6-8-13)17-9-10-21-18(22-17)24-11-14-15(19)3-2-4-16(14)20/h2-10H,11H2,1H3
InChIKeyJUMZTYGXLKILEZ-UHFFFAOYSA-N
MW360.84 g/mol
LogP5.24
Rot. Bonds5

About 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-(4-methoxyphenyl)pyrimidine

2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-(4-methoxyphenyl)pyrimidine (PubChem CID 2823616) has the molecular formula C18H14ClFN2OS and a molecular weight of 360.84 g/mol. Its IUPAC name is 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-(4-methoxyphenyl)pyrimidine.

Molecular Properties

Compound Name2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-(4-methoxyphenyl)pyrimidine
PubChem CID2823616
Molecular FormulaC18H14ClFN2OS
Molecular Weight360.84 g/mol
Exact Mass360.05
IUPAC Name2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-(4-methoxyphenyl)pyrimidine
SMILESCOc1ccc(-c2ccnc(SCc3c(F)cccc3Cl)n2)cc1
InChIInChI=1S/C18H14ClFN2OS/c1-23-13-7-5-12(6-8-13)17-9-10-21-18(22-17)24-11-14-15(19)3-2-4-16(14)20/h2-10H,11H2,1H3
InChIKeyJUMZTYGXLKILEZ-UHFFFAOYSA-N
XLogP5.24
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.84
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-(4-methoxyphenyl)pyrimidine?
The IUPAC name of 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-(4-methoxyphenyl)pyrimidine (CID 2823616) is 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-(4-methoxyphenyl)pyrimidine.
What is the SMILES notation for 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-(4-methoxyphenyl)pyrimidine?
The canonical SMILES for 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-(4-methoxyphenyl)pyrimidine is COc1ccc(-c2ccnc(SCc3c(F)cccc3Cl)n2)cc1.
What is the InChIKey of 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-(4-methoxyphenyl)pyrimidine?
The InChIKey is JUMZTYGXLKILEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClFN2OS/c1-23-13-7-5-12(6-8-13)17-9-10-21-18(22-17)24-11-14-15(19)3-2-4-16(14)20/h2-10H,11H2,1H3.
What are the key properties of 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-(4-methoxyphenyl)pyrimidine?
2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-(4-methoxyphenyl)pyrimidine has a molecular weight of 360.84 g/mol, XLogP of 5.24, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-(4-methoxyphenyl)pyrimidine is sourced from PubChem (CID 2823616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).