4-(3-chlorophenoxy)-2-[(3,5-difluorophenyl)methylsulfanyl]-6-ethylpyrimidine

C19H15ClF2N2OS — CID 46033665

IUPAC4-(3-chlorophenoxy)-2-[(3,5-difluorophenyl)methylsulfanyl]-6-ethylpyrimidine
SMILESCCc1cc(Oc2cccc(Cl)c2)nc(SCc2cc(F)cc(F)c2)n1
InChIInChI=1S/C19H15ClF2N2OS/c1-2-16-10-18(25-17-5-3-4-13(20)8-17)24-19(23-16)26-11-12-6-14(21)9-15(22)7-12/h3-10H,2,11H2,1H3
InChIKeyTWPJILMJGJAIDK-UHFFFAOYSA-N
MW392.86 g/mol
LogP6.06
Rot. Bonds6

About 4-(3-chlorophenoxy)-2-[(3,5-difluorophenyl)methylsulfanyl]-6-ethylpyrimidine

4-(3-chlorophenoxy)-2-[(3,5-difluorophenyl)methylsulfanyl]-6-ethylpyrimidine (PubChem CID 46033665) has the molecular formula C19H15ClF2N2OS and a molecular weight of 392.86 g/mol. Its IUPAC name is 4-(3-chlorophenoxy)-2-[(3,5-difluorophenyl)methylsulfanyl]-6-ethylpyrimidine.

Molecular Properties

Compound Name4-(3-chlorophenoxy)-2-[(3,5-difluorophenyl)methylsulfanyl]-6-ethylpyrimidine
PubChem CID46033665
Molecular FormulaC19H15ClF2N2OS
Molecular Weight392.86 g/mol
Exact Mass392.06
IUPAC Name4-(3-chlorophenoxy)-2-[(3,5-difluorophenyl)methylsulfanyl]-6-ethylpyrimidine
SMILESCCc1cc(Oc2cccc(Cl)c2)nc(SCc2cc(F)cc(F)c2)n1
InChIInChI=1S/C19H15ClF2N2OS/c1-2-16-10-18(25-17-5-3-4-13(20)8-17)24-19(23-16)26-11-12-6-14(21)9-15(22)7-12/h3-10H,2,11H2,1H3
InChIKeyTWPJILMJGJAIDK-UHFFFAOYSA-N
XLogP6.06
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.86
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(3-chlorophenoxy)-2-[(3,5-difluorophenyl)methylsulfanyl]-6-ethylpyrimidine?
The IUPAC name of 4-(3-chlorophenoxy)-2-[(3,5-difluorophenyl)methylsulfanyl]-6-ethylpyrimidine (CID 46033665) is 4-(3-chlorophenoxy)-2-[(3,5-difluorophenyl)methylsulfanyl]-6-ethylpyrimidine.
What is the SMILES notation for 4-(3-chlorophenoxy)-2-[(3,5-difluorophenyl)methylsulfanyl]-6-ethylpyrimidine?
The canonical SMILES for 4-(3-chlorophenoxy)-2-[(3,5-difluorophenyl)methylsulfanyl]-6-ethylpyrimidine is CCc1cc(Oc2cccc(Cl)c2)nc(SCc2cc(F)cc(F)c2)n1.
What is the InChIKey of 4-(3-chlorophenoxy)-2-[(3,5-difluorophenyl)methylsulfanyl]-6-ethylpyrimidine?
The InChIKey is TWPJILMJGJAIDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClF2N2OS/c1-2-16-10-18(25-17-5-3-4-13(20)8-17)24-19(23-16)26-11-12-6-14(21)9-15(22)7-12/h3-10H,2,11H2,1H3.
What are the key properties of 4-(3-chlorophenoxy)-2-[(3,5-difluorophenyl)methylsulfanyl]-6-ethylpyrimidine?
4-(3-chlorophenoxy)-2-[(3,5-difluorophenyl)methylsulfanyl]-6-ethylpyrimidine has a molecular weight of 392.86 g/mol, XLogP of 6.06, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chlorophenoxy)-2-[(3,5-difluorophenyl)methylsulfanyl]-6-ethylpyrimidine is sourced from PubChem (CID 46033665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).