5-(4-chlorophenyl)-4-(2,4-dichlorophenyl)-6-methylsulfonyl-2-propan-2-yloxypyrimidine

C20H17Cl3N2O3S — CID 59753904

IUPAC5-(4-chlorophenyl)-4-(2,4-dichlorophenyl)-6-methylsulfonyl-2-propan-2-yloxypyrimidine
SMILESCC(C)Oc1nc(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)cc2)c(S(C)(=O)=O)n1
InChIInChI=1S/C20H17Cl3N2O3S/c1-11(2)28-20-24-18(15-9-8-14(22)10-16(15)23)17(19(25-20)29(3,26)27)12-4-6-13(21)7-5-12/h4-11H,1-3H3
InChIKeyVSYOUQGZPLHUDK-UHFFFAOYSA-N
MW471.79 g/mol
LogP5.96
Rot. Bonds5

About 5-(4-chlorophenyl)-4-(2,4-dichlorophenyl)-6-methylsulfonyl-2-propan-2-yloxypyrimidine

5-(4-chlorophenyl)-4-(2,4-dichlorophenyl)-6-methylsulfonyl-2-propan-2-yloxypyrimidine (PubChem CID 59753904) has the molecular formula C20H17Cl3N2O3S and a molecular weight of 471.79 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-4-(2,4-dichlorophenyl)-6-methylsulfonyl-2-propan-2-yloxypyrimidine.

Molecular Properties

Compound Name5-(4-chlorophenyl)-4-(2,4-dichlorophenyl)-6-methylsulfonyl-2-propan-2-yloxypyrimidine
PubChem CID59753904
Molecular FormulaC20H17Cl3N2O3S
Molecular Weight471.79 g/mol
Exact Mass470.00
IUPAC Name5-(4-chlorophenyl)-4-(2,4-dichlorophenyl)-6-methylsulfonyl-2-propan-2-yloxypyrimidine
SMILESCC(C)Oc1nc(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)cc2)c(S(C)(=O)=O)n1
InChIInChI=1S/C20H17Cl3N2O3S/c1-11(2)28-20-24-18(15-9-8-14(22)10-16(15)23)17(19(25-20)29(3,26)27)12-4-6-13(21)7-5-12/h4-11H,1-3H3
InChIKeyVSYOUQGZPLHUDK-UHFFFAOYSA-N
XLogP5.96
TPSA69.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.79
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-4-(2,4-dichlorophenyl)-6-methylsulfonyl-2-propan-2-yloxypyrimidine?
The IUPAC name of 5-(4-chlorophenyl)-4-(2,4-dichlorophenyl)-6-methylsulfonyl-2-propan-2-yloxypyrimidine (CID 59753904) is 5-(4-chlorophenyl)-4-(2,4-dichlorophenyl)-6-methylsulfonyl-2-propan-2-yloxypyrimidine.
What is the SMILES notation for 5-(4-chlorophenyl)-4-(2,4-dichlorophenyl)-6-methylsulfonyl-2-propan-2-yloxypyrimidine?
The canonical SMILES for 5-(4-chlorophenyl)-4-(2,4-dichlorophenyl)-6-methylsulfonyl-2-propan-2-yloxypyrimidine is CC(C)Oc1nc(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)cc2)c(S(C)(=O)=O)n1.
What is the InChIKey of 5-(4-chlorophenyl)-4-(2,4-dichlorophenyl)-6-methylsulfonyl-2-propan-2-yloxypyrimidine?
The InChIKey is VSYOUQGZPLHUDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17Cl3N2O3S/c1-11(2)28-20-24-18(15-9-8-14(22)10-16(15)23)17(19(25-20)29(3,26)27)12-4-6-13(21)7-5-12/h4-11H,1-3H3.
What are the key properties of 5-(4-chlorophenyl)-4-(2,4-dichlorophenyl)-6-methylsulfonyl-2-propan-2-yloxypyrimidine?
5-(4-chlorophenyl)-4-(2,4-dichlorophenyl)-6-methylsulfonyl-2-propan-2-yloxypyrimidine has a molecular weight of 471.79 g/mol, XLogP of 5.96, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-4-(2,4-dichlorophenyl)-6-methylsulfonyl-2-propan-2-yloxypyrimidine is sourced from PubChem (CID 59753904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).