2-[(2-chlorophenyl)methylsulfanyl]-4-(3-fluorophenoxy)-6-methylpyrimidine

C18H14ClFN2OS — CID 46034021

IUPAC2-[(2-chlorophenyl)methylsulfanyl]-4-(3-fluorophenoxy)-6-methylpyrimidine
SMILESCc1cc(Oc2cccc(F)c2)nc(SCc2ccccc2Cl)n1
InChIInChI=1S/C18H14ClFN2OS/c1-12-9-17(23-15-7-4-6-14(20)10-15)22-18(21-12)24-11-13-5-2-3-8-16(13)19/h2-10H,11H2,1H3
InChIKeyYWKKKRKCONMQQJ-UHFFFAOYSA-N
MW360.84 g/mol
LogP5.66
Rot. Bonds5

About 2-[(2-chlorophenyl)methylsulfanyl]-4-(3-fluorophenoxy)-6-methylpyrimidine

2-[(2-chlorophenyl)methylsulfanyl]-4-(3-fluorophenoxy)-6-methylpyrimidine (PubChem CID 46034021) has the molecular formula C18H14ClFN2OS and a molecular weight of 360.84 g/mol. Its IUPAC name is 2-[(2-chlorophenyl)methylsulfanyl]-4-(3-fluorophenoxy)-6-methylpyrimidine.

Molecular Properties

Compound Name2-[(2-chlorophenyl)methylsulfanyl]-4-(3-fluorophenoxy)-6-methylpyrimidine
PubChem CID46034021
Molecular FormulaC18H14ClFN2OS
Molecular Weight360.84 g/mol
Exact Mass360.05
IUPAC Name2-[(2-chlorophenyl)methylsulfanyl]-4-(3-fluorophenoxy)-6-methylpyrimidine
SMILESCc1cc(Oc2cccc(F)c2)nc(SCc2ccccc2Cl)n1
InChIInChI=1S/C18H14ClFN2OS/c1-12-9-17(23-15-7-4-6-14(20)10-15)22-18(21-12)24-11-13-5-2-3-8-16(13)19/h2-10H,11H2,1H3
InChIKeyYWKKKRKCONMQQJ-UHFFFAOYSA-N
XLogP5.66
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 ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-chlorophenyl)methylsulfanyl]-4-(3-fluorophenoxy)-6-methylpyrimidine?
The IUPAC name of 2-[(2-chlorophenyl)methylsulfanyl]-4-(3-fluorophenoxy)-6-methylpyrimidine (CID 46034021) is 2-[(2-chlorophenyl)methylsulfanyl]-4-(3-fluorophenoxy)-6-methylpyrimidine.
What is the SMILES notation for 2-[(2-chlorophenyl)methylsulfanyl]-4-(3-fluorophenoxy)-6-methylpyrimidine?
The canonical SMILES for 2-[(2-chlorophenyl)methylsulfanyl]-4-(3-fluorophenoxy)-6-methylpyrimidine is Cc1cc(Oc2cccc(F)c2)nc(SCc2ccccc2Cl)n1.
What is the InChIKey of 2-[(2-chlorophenyl)methylsulfanyl]-4-(3-fluorophenoxy)-6-methylpyrimidine?
The InChIKey is YWKKKRKCONMQQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClFN2OS/c1-12-9-17(23-15-7-4-6-14(20)10-15)22-18(21-12)24-11-13-5-2-3-8-16(13)19/h2-10H,11H2,1H3.
What are the key properties of 2-[(2-chlorophenyl)methylsulfanyl]-4-(3-fluorophenoxy)-6-methylpyrimidine?
2-[(2-chlorophenyl)methylsulfanyl]-4-(3-fluorophenoxy)-6-methylpyrimidine has a molecular weight of 360.84 g/mol, XLogP of 5.66, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chlorophenyl)methylsulfanyl]-4-(3-fluorophenoxy)-6-methylpyrimidine is sourced from PubChem (CID 46034021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).