4-(4-chlorophenyl)-6-methyl-2-[5-(3-methylsulfonylphenyl)-1H-imidazol-2-yl]pyrimidine

C21H17ClN4O2S — CID 69132001

IUPAC4-(4-chlorophenyl)-6-methyl-2-[5-(3-methylsulfonylphenyl)-1H-imidazol-2-yl]pyrimidine
SMILESCc1cc(-c2ccc(Cl)cc2)nc(-c2ncc(-c3cccc(S(C)(=O)=O)c3)[nH]2)n1
InChIInChI=1S/C21H17ClN4O2S/c1-13-10-18(14-6-8-16(22)9-7-14)25-21(24-13)20-23-12-19(26-20)15-4-3-5-17(11-15)29(2,27)28/h3-12H,1-2H3,(H,23,26)
InChIKeyTUNMLSBZVWLMCF-UHFFFAOYSA-N
MW424.91 g/mol
LogP4.57
Rot. Bonds4

About 4-(4-chlorophenyl)-6-methyl-2-[5-(3-methylsulfonylphenyl)-1H-imidazol-2-yl]pyrimidine

4-(4-chlorophenyl)-6-methyl-2-[5-(3-methylsulfonylphenyl)-1H-imidazol-2-yl]pyrimidine (PubChem CID 69132001) has the molecular formula C21H17ClN4O2S and a molecular weight of 424.91 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-6-methyl-2-[5-(3-methylsulfonylphenyl)-1H-imidazol-2-yl]pyrimidine.

Molecular Properties

Compound Name4-(4-chlorophenyl)-6-methyl-2-[5-(3-methylsulfonylphenyl)-1H-imidazol-2-yl]pyrimidine
PubChem CID69132001
Molecular FormulaC21H17ClN4O2S
Molecular Weight424.91 g/mol
Exact Mass424.08
IUPAC Name4-(4-chlorophenyl)-6-methyl-2-[5-(3-methylsulfonylphenyl)-1H-imidazol-2-yl]pyrimidine
SMILESCc1cc(-c2ccc(Cl)cc2)nc(-c2ncc(-c3cccc(S(C)(=O)=O)c3)[nH]2)n1
InChIInChI=1S/C21H17ClN4O2S/c1-13-10-18(14-6-8-16(22)9-7-14)25-21(24-13)20-23-12-19(26-20)15-4-3-5-17(11-15)29(2,27)28/h3-12H,1-2H3,(H,23,26)
InChIKeyTUNMLSBZVWLMCF-UHFFFAOYSA-N
XLogP4.57
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.91
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-6-methyl-2-[5-(3-methylsulfonylphenyl)-1H-imidazol-2-yl]pyrimidine?
The IUPAC name of 4-(4-chlorophenyl)-6-methyl-2-[5-(3-methylsulfonylphenyl)-1H-imidazol-2-yl]pyrimidine (CID 69132001) is 4-(4-chlorophenyl)-6-methyl-2-[5-(3-methylsulfonylphenyl)-1H-imidazol-2-yl]pyrimidine.
What is the SMILES notation for 4-(4-chlorophenyl)-6-methyl-2-[5-(3-methylsulfonylphenyl)-1H-imidazol-2-yl]pyrimidine?
The canonical SMILES for 4-(4-chlorophenyl)-6-methyl-2-[5-(3-methylsulfonylphenyl)-1H-imidazol-2-yl]pyrimidine is Cc1cc(-c2ccc(Cl)cc2)nc(-c2ncc(-c3cccc(S(C)(=O)=O)c3)[nH]2)n1.
What is the InChIKey of 4-(4-chlorophenyl)-6-methyl-2-[5-(3-methylsulfonylphenyl)-1H-imidazol-2-yl]pyrimidine?
The InChIKey is TUNMLSBZVWLMCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN4O2S/c1-13-10-18(14-6-8-16(22)9-7-14)25-21(24-13)20-23-12-19(26-20)15-4-3-5-17(11-15)29(2,27)28/h3-12H,1-2H3,(H,23,26).
What are the key properties of 4-(4-chlorophenyl)-6-methyl-2-[5-(3-methylsulfonylphenyl)-1H-imidazol-2-yl]pyrimidine?
4-(4-chlorophenyl)-6-methyl-2-[5-(3-methylsulfonylphenyl)-1H-imidazol-2-yl]pyrimidine has a molecular weight of 424.91 g/mol, XLogP of 4.57, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-6-methyl-2-[5-(3-methylsulfonylphenyl)-1H-imidazol-2-yl]pyrimidine is sourced from PubChem (CID 69132001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).