2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-ethoxy-6-phenylpyrimidine

C19H16ClFN2OS — CID 633076

IUPAC2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-ethoxy-6-phenylpyrimidine
SMILESCCOc1cc(-c2ccccc2)nc(SCc2c(F)cccc2Cl)n1
InChIInChI=1S/C19H16ClFN2OS/c1-2-24-18-11-17(13-7-4-3-5-8-13)22-19(23-18)25-12-14-15(20)9-6-10-16(14)21/h3-11H,2,12H2,1H3
InChIKeyFQAQZOZRKIWWAL-UHFFFAOYSA-N
MW374.87 g/mol
LogP5.63
Rot. Bonds6

About 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-ethoxy-6-phenylpyrimidine

2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-ethoxy-6-phenylpyrimidine (PubChem CID 633076) has the molecular formula C19H16ClFN2OS and a molecular weight of 374.87 g/mol. Its IUPAC name is 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-ethoxy-6-phenylpyrimidine.

Molecular Properties

Compound Name2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-ethoxy-6-phenylpyrimidine
PubChem CID633076
Molecular FormulaC19H16ClFN2OS
Molecular Weight374.87 g/mol
Exact Mass374.07
IUPAC Name2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-ethoxy-6-phenylpyrimidine
SMILESCCOc1cc(-c2ccccc2)nc(SCc2c(F)cccc2Cl)n1
InChIInChI=1S/C19H16ClFN2OS/c1-2-24-18-11-17(13-7-4-3-5-8-13)22-19(23-18)25-12-14-15(20)9-6-10-16(14)21/h3-11H,2,12H2,1H3
InChIKeyFQAQZOZRKIWWAL-UHFFFAOYSA-N
XLogP5.63
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.87
LogP ≤ 55.63
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-ethoxy-6-phenylpyrimidine?
The IUPAC name of 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-ethoxy-6-phenylpyrimidine (CID 633076) is 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-ethoxy-6-phenylpyrimidine.
What is the SMILES notation for 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-ethoxy-6-phenylpyrimidine?
The canonical SMILES for 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-ethoxy-6-phenylpyrimidine is CCOc1cc(-c2ccccc2)nc(SCc2c(F)cccc2Cl)n1.
What is the InChIKey of 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-ethoxy-6-phenylpyrimidine?
The InChIKey is FQAQZOZRKIWWAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClFN2OS/c1-2-24-18-11-17(13-7-4-3-5-8-13)22-19(23-18)25-12-14-15(20)9-6-10-16(14)21/h3-11H,2,12H2,1H3.
What are the key properties of 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-ethoxy-6-phenylpyrimidine?
2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-ethoxy-6-phenylpyrimidine has a molecular weight of 374.87 g/mol, XLogP of 5.63, 6 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-ethoxy-6-phenylpyrimidine is sourced from PubChem (CID 633076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).