4-(4-chlorophenyl)-2-(4-ethoxyphenyl)-5-methylsulfonylpyrimidine

C19H17ClN2O3S — CID 4129764

IUPAC4-(4-chlorophenyl)-2-(4-ethoxyphenyl)-5-methylsulfonylpyrimidine
SMILESCCOc1ccc(-c2ncc(S(C)(=O)=O)c(-c3ccc(Cl)cc3)n2)cc1
InChIInChI=1S/C19H17ClN2O3S/c1-3-25-16-10-6-14(7-11-16)19-21-12-17(26(2,23)24)18(22-19)13-4-8-15(20)9-5-13/h4-12H,3H2,1-2H3
InChIKeyUKTUIQCJQQQDMZ-UHFFFAOYSA-N
MW388.88 g/mol
LogP4.27
Rot. Bonds5

About 4-(4-chlorophenyl)-2-(4-ethoxyphenyl)-5-methylsulfonylpyrimidine

4-(4-chlorophenyl)-2-(4-ethoxyphenyl)-5-methylsulfonylpyrimidine (PubChem CID 4129764) has the molecular formula C19H17ClN2O3S and a molecular weight of 388.88 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-2-(4-ethoxyphenyl)-5-methylsulfonylpyrimidine.

Molecular Properties

Compound Name4-(4-chlorophenyl)-2-(4-ethoxyphenyl)-5-methylsulfonylpyrimidine
PubChem CID4129764
Molecular FormulaC19H17ClN2O3S
Molecular Weight388.88 g/mol
Exact Mass388.06
IUPAC Name4-(4-chlorophenyl)-2-(4-ethoxyphenyl)-5-methylsulfonylpyrimidine
SMILESCCOc1ccc(-c2ncc(S(C)(=O)=O)c(-c3ccc(Cl)cc3)n2)cc1
InChIInChI=1S/C19H17ClN2O3S/c1-3-25-16-10-6-14(7-11-16)19-21-12-17(26(2,23)24)18(22-19)13-4-8-15(20)9-5-13/h4-12H,3H2,1-2H3
InChIKeyUKTUIQCJQQQDMZ-UHFFFAOYSA-N
XLogP4.27
TPSA69.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.88
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-2-(4-ethoxyphenyl)-5-methylsulfonylpyrimidine?
The IUPAC name of 4-(4-chlorophenyl)-2-(4-ethoxyphenyl)-5-methylsulfonylpyrimidine (CID 4129764) is 4-(4-chlorophenyl)-2-(4-ethoxyphenyl)-5-methylsulfonylpyrimidine.
What is the SMILES notation for 4-(4-chlorophenyl)-2-(4-ethoxyphenyl)-5-methylsulfonylpyrimidine?
The canonical SMILES for 4-(4-chlorophenyl)-2-(4-ethoxyphenyl)-5-methylsulfonylpyrimidine is CCOc1ccc(-c2ncc(S(C)(=O)=O)c(-c3ccc(Cl)cc3)n2)cc1.
What is the InChIKey of 4-(4-chlorophenyl)-2-(4-ethoxyphenyl)-5-methylsulfonylpyrimidine?
The InChIKey is UKTUIQCJQQQDMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN2O3S/c1-3-25-16-10-6-14(7-11-16)19-21-12-17(26(2,23)24)18(22-19)13-4-8-15(20)9-5-13/h4-12H,3H2,1-2H3.
What are the key properties of 4-(4-chlorophenyl)-2-(4-ethoxyphenyl)-5-methylsulfonylpyrimidine?
4-(4-chlorophenyl)-2-(4-ethoxyphenyl)-5-methylsulfonylpyrimidine has a molecular weight of 388.88 g/mol, XLogP of 4.27, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-2-(4-ethoxyphenyl)-5-methylsulfonylpyrimidine is sourced from PubChem (CID 4129764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).