2-[(2-chlorophenyl)methylsulfanyl]-4-(2,4-difluorophenoxy)-6-propan-2-ylpyrimidine

C20H17ClF2N2OS — CID 46033301

IUPAC2-[(2-chlorophenyl)methylsulfanyl]-4-(2,4-difluorophenoxy)-6-propan-2-ylpyrimidine
SMILESCC(C)c1cc(Oc2ccc(F)cc2F)nc(SCc2ccccc2Cl)n1
InChIInChI=1S/C20H17ClF2N2OS/c1-12(2)17-10-19(26-18-8-7-14(22)9-16(18)23)25-20(24-17)27-11-13-5-3-4-6-15(13)21/h3-10,12H,11H2,1-2H3
InChIKeyRDGJBPPRWUFLPG-UHFFFAOYSA-N
MW406.89 g/mol
LogP6.62
Rot. Bonds6

About 2-[(2-chlorophenyl)methylsulfanyl]-4-(2,4-difluorophenoxy)-6-propan-2-ylpyrimidine

2-[(2-chlorophenyl)methylsulfanyl]-4-(2,4-difluorophenoxy)-6-propan-2-ylpyrimidine (PubChem CID 46033301) has the molecular formula C20H17ClF2N2OS and a molecular weight of 406.89 g/mol. Its IUPAC name is 2-[(2-chlorophenyl)methylsulfanyl]-4-(2,4-difluorophenoxy)-6-propan-2-ylpyrimidine.

Molecular Properties

Compound Name2-[(2-chlorophenyl)methylsulfanyl]-4-(2,4-difluorophenoxy)-6-propan-2-ylpyrimidine
PubChem CID46033301
Molecular FormulaC20H17ClF2N2OS
Molecular Weight406.89 g/mol
Exact Mass406.07
IUPAC Name2-[(2-chlorophenyl)methylsulfanyl]-4-(2,4-difluorophenoxy)-6-propan-2-ylpyrimidine
SMILESCC(C)c1cc(Oc2ccc(F)cc2F)nc(SCc2ccccc2Cl)n1
InChIInChI=1S/C20H17ClF2N2OS/c1-12(2)17-10-19(26-18-8-7-14(22)9-16(18)23)25-20(24-17)27-11-13-5-3-4-6-15(13)21/h3-10,12H,11H2,1-2H3
InChIKeyRDGJBPPRWUFLPG-UHFFFAOYSA-N
XLogP6.62
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.89
LogP ≤ 56.62
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-(2,4-difluorophenoxy)-6-propan-2-ylpyrimidine?
The IUPAC name of 2-[(2-chlorophenyl)methylsulfanyl]-4-(2,4-difluorophenoxy)-6-propan-2-ylpyrimidine (CID 46033301) is 2-[(2-chlorophenyl)methylsulfanyl]-4-(2,4-difluorophenoxy)-6-propan-2-ylpyrimidine.
What is the SMILES notation for 2-[(2-chlorophenyl)methylsulfanyl]-4-(2,4-difluorophenoxy)-6-propan-2-ylpyrimidine?
The canonical SMILES for 2-[(2-chlorophenyl)methylsulfanyl]-4-(2,4-difluorophenoxy)-6-propan-2-ylpyrimidine is CC(C)c1cc(Oc2ccc(F)cc2F)nc(SCc2ccccc2Cl)n1.
What is the InChIKey of 2-[(2-chlorophenyl)methylsulfanyl]-4-(2,4-difluorophenoxy)-6-propan-2-ylpyrimidine?
The InChIKey is RDGJBPPRWUFLPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClF2N2OS/c1-12(2)17-10-19(26-18-8-7-14(22)9-16(18)23)25-20(24-17)27-11-13-5-3-4-6-15(13)21/h3-10,12H,11H2,1-2H3.
What are the key properties of 2-[(2-chlorophenyl)methylsulfanyl]-4-(2,4-difluorophenoxy)-6-propan-2-ylpyrimidine?
2-[(2-chlorophenyl)methylsulfanyl]-4-(2,4-difluorophenoxy)-6-propan-2-ylpyrimidine has a molecular weight of 406.89 g/mol, XLogP of 6.62, 6 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-(2,4-difluorophenoxy)-6-propan-2-ylpyrimidine is sourced from PubChem (CID 46033301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).