1-(4-chlorophenyl)-2-[(2,6-dichlorophenyl)methylsulfanyl]-4,4,6-trimethylpyrimidine

C20H19Cl3N2S — CID 2730551

IUPAC1-(4-chlorophenyl)-2-[(2,6-dichlorophenyl)methylsulfanyl]-4,4,6-trimethylpyrimidine
SMILESCC1=CC(C)(C)N=C(SCc2c(Cl)cccc2Cl)N1c1ccc(Cl)cc1
InChIInChI=1S/C20H19Cl3N2S/c1-13-11-20(2,3)24-19(25(13)15-9-7-14(21)8-10-15)26-12-16-17(22)5-4-6-18(16)23/h4-11H,12H2,1-3H3
InChIKeyPDBJMEDOPSGRNC-UHFFFAOYSA-N
MW425.81 g/mol
LogP7.44
Rot. Bonds3

About 1-(4-chlorophenyl)-2-[(2,6-dichlorophenyl)methylsulfanyl]-4,4,6-trimethylpyrimidine

1-(4-chlorophenyl)-2-[(2,6-dichlorophenyl)methylsulfanyl]-4,4,6-trimethylpyrimidine (PubChem CID 2730551) has the molecular formula C20H19Cl3N2S and a molecular weight of 425.81 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-2-[(2,6-dichlorophenyl)methylsulfanyl]-4,4,6-trimethylpyrimidine.

Molecular Properties

Compound Name1-(4-chlorophenyl)-2-[(2,6-dichlorophenyl)methylsulfanyl]-4,4,6-trimethylpyrimidine
PubChem CID2730551
Molecular FormulaC20H19Cl3N2S
Molecular Weight425.81 g/mol
Exact Mass424.03
IUPAC Name1-(4-chlorophenyl)-2-[(2,6-dichlorophenyl)methylsulfanyl]-4,4,6-trimethylpyrimidine
SMILESCC1=CC(C)(C)N=C(SCc2c(Cl)cccc2Cl)N1c1ccc(Cl)cc1
InChIInChI=1S/C20H19Cl3N2S/c1-13-11-20(2,3)24-19(25(13)15-9-7-14(21)8-10-15)26-12-16-17(22)5-4-6-18(16)23/h4-11H,12H2,1-3H3
InChIKeyPDBJMEDOPSGRNC-UHFFFAOYSA-N
XLogP7.44
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.81
LogP ≤ 57.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-2-[(2,6-dichlorophenyl)methylsulfanyl]-4,4,6-trimethylpyrimidine?
The IUPAC name of 1-(4-chlorophenyl)-2-[(2,6-dichlorophenyl)methylsulfanyl]-4,4,6-trimethylpyrimidine (CID 2730551) is 1-(4-chlorophenyl)-2-[(2,6-dichlorophenyl)methylsulfanyl]-4,4,6-trimethylpyrimidine.
What is the SMILES notation for 1-(4-chlorophenyl)-2-[(2,6-dichlorophenyl)methylsulfanyl]-4,4,6-trimethylpyrimidine?
The canonical SMILES for 1-(4-chlorophenyl)-2-[(2,6-dichlorophenyl)methylsulfanyl]-4,4,6-trimethylpyrimidine is CC1=CC(C)(C)N=C(SCc2c(Cl)cccc2Cl)N1c1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-2-[(2,6-dichlorophenyl)methylsulfanyl]-4,4,6-trimethylpyrimidine?
The InChIKey is PDBJMEDOPSGRNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19Cl3N2S/c1-13-11-20(2,3)24-19(25(13)15-9-7-14(21)8-10-15)26-12-16-17(22)5-4-6-18(16)23/h4-11H,12H2,1-3H3.
What are the key properties of 1-(4-chlorophenyl)-2-[(2,6-dichlorophenyl)methylsulfanyl]-4,4,6-trimethylpyrimidine?
1-(4-chlorophenyl)-2-[(2,6-dichlorophenyl)methylsulfanyl]-4,4,6-trimethylpyrimidine has a molecular weight of 425.81 g/mol, XLogP of 7.44, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-2-[(2,6-dichlorophenyl)methylsulfanyl]-4,4,6-trimethylpyrimidine is sourced from PubChem (CID 2730551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).