5-(4-chlorophenyl)-4-(2,4-dichlorophenyl)-2,6-bis(methylsulfonyl)pyrimidine

C18H13Cl3N2O4S2 — CID 59753883

IUPAC5-(4-chlorophenyl)-4-(2,4-dichlorophenyl)-2,6-bis(methylsulfonyl)pyrimidine
SMILESCS(=O)(=O)c1nc(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)cc2)c(S(C)(=O)=O)n1
InChIInChI=1S/C18H13Cl3N2O4S2/c1-28(24,25)17-15(10-3-5-11(19)6-4-10)16(22-18(23-17)29(2,26)27)13-8-7-12(20)9-14(13)21/h3-9H,1-2H3
InChIKeyGSQUAKBBJOHBLN-UHFFFAOYSA-N
MW491.81 g/mol
LogP4.58
Rot. Bonds4

About 5-(4-chlorophenyl)-4-(2,4-dichlorophenyl)-2,6-bis(methylsulfonyl)pyrimidine

5-(4-chlorophenyl)-4-(2,4-dichlorophenyl)-2,6-bis(methylsulfonyl)pyrimidine (PubChem CID 59753883) has the molecular formula C18H13Cl3N2O4S2 and a molecular weight of 491.81 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-4-(2,4-dichlorophenyl)-2,6-bis(methylsulfonyl)pyrimidine.

Molecular Properties

Compound Name5-(4-chlorophenyl)-4-(2,4-dichlorophenyl)-2,6-bis(methylsulfonyl)pyrimidine
PubChem CID59753883
Molecular FormulaC18H13Cl3N2O4S2
Molecular Weight491.81 g/mol
Exact Mass489.94
IUPAC Name5-(4-chlorophenyl)-4-(2,4-dichlorophenyl)-2,6-bis(methylsulfonyl)pyrimidine
SMILESCS(=O)(=O)c1nc(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)cc2)c(S(C)(=O)=O)n1
InChIInChI=1S/C18H13Cl3N2O4S2/c1-28(24,25)17-15(10-3-5-11(19)6-4-10)16(22-18(23-17)29(2,26)27)13-8-7-12(20)9-14(13)21/h3-9H,1-2H3
InChIKeyGSQUAKBBJOHBLN-UHFFFAOYSA-N
XLogP4.58
TPSA94.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.81
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-4-(2,4-dichlorophenyl)-2,6-bis(methylsulfonyl)pyrimidine?
The IUPAC name of 5-(4-chlorophenyl)-4-(2,4-dichlorophenyl)-2,6-bis(methylsulfonyl)pyrimidine (CID 59753883) is 5-(4-chlorophenyl)-4-(2,4-dichlorophenyl)-2,6-bis(methylsulfonyl)pyrimidine.
What is the SMILES notation for 5-(4-chlorophenyl)-4-(2,4-dichlorophenyl)-2,6-bis(methylsulfonyl)pyrimidine?
The canonical SMILES for 5-(4-chlorophenyl)-4-(2,4-dichlorophenyl)-2,6-bis(methylsulfonyl)pyrimidine is CS(=O)(=O)c1nc(-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)-2,6-bis(methylsulfonyl)pyrimidine?
The InChIKey is GSQUAKBBJOHBLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13Cl3N2O4S2/c1-28(24,25)17-15(10-3-5-11(19)6-4-10)16(22-18(23-17)29(2,26)27)13-8-7-12(20)9-14(13)21/h3-9H,1-2H3.
What are the key properties of 5-(4-chlorophenyl)-4-(2,4-dichlorophenyl)-2,6-bis(methylsulfonyl)pyrimidine?
5-(4-chlorophenyl)-4-(2,4-dichlorophenyl)-2,6-bis(methylsulfonyl)pyrimidine has a molecular weight of 491.81 g/mol, XLogP of 4.58, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-4-(2,4-dichlorophenyl)-2,6-bis(methylsulfonyl)pyrimidine is sourced from PubChem (CID 59753883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).