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

C19H16ClFN2OS — CID 46033499

IUPAC2-[(3-chlorophenyl)methylsulfanyl]-4-ethyl-6-(3-fluorophenoxy)pyrimidine
SMILESCCc1cc(Oc2cccc(F)c2)nc(SCc2cccc(Cl)c2)n1
InChIInChI=1S/C19H16ClFN2OS/c1-2-16-11-18(24-17-8-4-7-15(21)10-17)23-19(22-16)25-12-13-5-3-6-14(20)9-13/h3-11H,2,12H2,1H3
InChIKeyXPVVOURLAQHESK-UHFFFAOYSA-N
MW374.87 g/mol
LogP5.92
Rot. Bonds6

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

2-[(3-chlorophenyl)methylsulfanyl]-4-ethyl-6-(3-fluorophenoxy)pyrimidine (PubChem CID 46033499) has the molecular formula C19H16ClFN2OS and a molecular weight of 374.87 g/mol. Its IUPAC name is 2-[(3-chlorophenyl)methylsulfanyl]-4-ethyl-6-(3-fluorophenoxy)pyrimidine.

Molecular Properties

Compound Name2-[(3-chlorophenyl)methylsulfanyl]-4-ethyl-6-(3-fluorophenoxy)pyrimidine
PubChem CID46033499
Molecular FormulaC19H16ClFN2OS
Molecular Weight374.87 g/mol
Exact Mass374.07
IUPAC Name2-[(3-chlorophenyl)methylsulfanyl]-4-ethyl-6-(3-fluorophenoxy)pyrimidine
SMILESCCc1cc(Oc2cccc(F)c2)nc(SCc2cccc(Cl)c2)n1
InChIInChI=1S/C19H16ClFN2OS/c1-2-16-11-18(24-17-8-4-7-15(21)10-17)23-19(22-16)25-12-13-5-3-6-14(20)9-13/h3-11H,2,12H2,1H3
InChIKeyXPVVOURLAQHESK-UHFFFAOYSA-N
XLogP5.92
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 ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[(3-chlorophenyl)methylsulfanyl]-4-ethyl-6-(3-fluorophenoxy)pyrimidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(3-chlorophenyl)methylsulfanyl]-4-ethyl-6-(4-fluorophenoxy)pyrimidine
CID 46033500
4-(3-chlorophenoxy)-2-[(3,5-difluorophenyl)methylsulfanyl]-6-ethylpyrimidine
CID 46033665
4-(3-chlorophenoxy)-2-[(3-fluorophenyl)methylsulfanyl]-6-propan-2-ylpyrimidine
CID 46033291
4-(4-chloro-3-methylphenoxy)-6-ethyl-2-[(4-fluorophenyl)methylsulfanyl]pyrimidine
CID 46033410
4-ethyl-2-[(3-methoxyphenyl)methylsulfanyl]-6-(3-propan-2-ylphenoxy)pyrimidine
CID 46033610
4-ethyl-6-(3-propan-2-ylphenoxy)-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrimidine
CID 46033636
2-[(3,5-difluorophenyl)methylsulfanyl]-4-(3,4-dimethylphenoxy)-6-ethylpyrimidine
CID 46033666
4-(4-chlorophenoxy)-2-[(3-chlorophenyl)methylsulfanyl]-6-propan-2-ylpyrimidine
CID 42845997
4-ethyl-2-[(3-nitrophenyl)methylsulfanyl]-6-phenoxypyrimidine
CID 46033628
2-[(3,5-difluorophenyl)methylsulfanyl]-4-ethyl-6-(4-methylphenoxy)pyrimidine
CID 46033669
4-(4-chloro-3-methylphenoxy)-6-ethyl-2-[(4-methylphenyl)methylsulfanyl]pyrimidine
CID 46033447
2-benzylsulfanyl-4-(3,5-dimethylphenoxy)-6-ethylpyrimidine
CID 46033420

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chlorophenyl)methylsulfanyl]-4-ethyl-6-(3-fluorophenoxy)pyrimidine?
The IUPAC name of 2-[(3-chlorophenyl)methylsulfanyl]-4-ethyl-6-(3-fluorophenoxy)pyrimidine (CID 46033499) is 2-[(3-chlorophenyl)methylsulfanyl]-4-ethyl-6-(3-fluorophenoxy)pyrimidine.
What is the SMILES notation for 2-[(3-chlorophenyl)methylsulfanyl]-4-ethyl-6-(3-fluorophenoxy)pyrimidine?
The canonical SMILES for 2-[(3-chlorophenyl)methylsulfanyl]-4-ethyl-6-(3-fluorophenoxy)pyrimidine is CCc1cc(Oc2cccc(F)c2)nc(SCc2cccc(Cl)c2)n1.
What is the InChIKey of 2-[(3-chlorophenyl)methylsulfanyl]-4-ethyl-6-(3-fluorophenoxy)pyrimidine?
The InChIKey is XPVVOURLAQHESK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClFN2OS/c1-2-16-11-18(24-17-8-4-7-15(21)10-17)23-19(22-16)25-12-13-5-3-6-14(20)9-13/h3-11H,2,12H2,1H3.
What are the key properties of 2-[(3-chlorophenyl)methylsulfanyl]-4-ethyl-6-(3-fluorophenoxy)pyrimidine?
2-[(3-chlorophenyl)methylsulfanyl]-4-ethyl-6-(3-fluorophenoxy)pyrimidine has a molecular weight of 374.87 g/mol, XLogP of 5.92, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chlorophenyl)methylsulfanyl]-4-ethyl-6-(3-fluorophenoxy)pyrimidine is sourced from PubChem (CID 46033499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).