4-(4-chlorophenyl)-5-methylsulfonyl-2-[4-(oxan-2-ylmethoxy)phenyl]pyrimidine

C23H23ClN2O4S — CID 4151379

IUPAC4-(4-chlorophenyl)-5-methylsulfonyl-2-[4-(oxan-2-ylmethoxy)phenyl]pyrimidine
SMILESCS(=O)(=O)c1cnc(-c2ccc(OCC3CCCCO3)cc2)nc1-c1ccc(Cl)cc1
InChIInChI=1S/C23H23ClN2O4S/c1-31(27,28)21-14-25-23(26-22(21)16-5-9-18(24)10-6-16)17-7-11-19(12-8-17)30-15-20-4-2-3-13-29-20/h5-12,14,20H,2-4,13,15H2,1H3
InChIKeyDIOOKQIBSHAFKL-UHFFFAOYSA-N
MW458.97 g/mol
LogP4.82
Rot. Bonds6

About 4-(4-chlorophenyl)-5-methylsulfonyl-2-[4-(oxan-2-ylmethoxy)phenyl]pyrimidine

4-(4-chlorophenyl)-5-methylsulfonyl-2-[4-(oxan-2-ylmethoxy)phenyl]pyrimidine (PubChem CID 4151379) has the molecular formula C23H23ClN2O4S and a molecular weight of 458.97 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-5-methylsulfonyl-2-[4-(oxan-2-ylmethoxy)phenyl]pyrimidine.

Molecular Properties

Compound Name4-(4-chlorophenyl)-5-methylsulfonyl-2-[4-(oxan-2-ylmethoxy)phenyl]pyrimidine
PubChem CID4151379
Molecular FormulaC23H23ClN2O4S
Molecular Weight458.97 g/mol
Exact Mass458.11
IUPAC Name4-(4-chlorophenyl)-5-methylsulfonyl-2-[4-(oxan-2-ylmethoxy)phenyl]pyrimidine
SMILESCS(=O)(=O)c1cnc(-c2ccc(OCC3CCCCO3)cc2)nc1-c1ccc(Cl)cc1
InChIInChI=1S/C23H23ClN2O4S/c1-31(27,28)21-14-25-23(26-22(21)16-5-9-18(24)10-6-16)17-7-11-19(12-8-17)30-15-20-4-2-3-13-29-20/h5-12,14,20H,2-4,13,15H2,1H3
InChIKeyDIOOKQIBSHAFKL-UHFFFAOYSA-N
XLogP4.82
TPSA78.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.97
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-5-methylsulfonyl-2-[4-(oxan-2-ylmethoxy)phenyl]pyrimidine?
The IUPAC name of 4-(4-chlorophenyl)-5-methylsulfonyl-2-[4-(oxan-2-ylmethoxy)phenyl]pyrimidine (CID 4151379) is 4-(4-chlorophenyl)-5-methylsulfonyl-2-[4-(oxan-2-ylmethoxy)phenyl]pyrimidine.
What is the SMILES notation for 4-(4-chlorophenyl)-5-methylsulfonyl-2-[4-(oxan-2-ylmethoxy)phenyl]pyrimidine?
The canonical SMILES for 4-(4-chlorophenyl)-5-methylsulfonyl-2-[4-(oxan-2-ylmethoxy)phenyl]pyrimidine is CS(=O)(=O)c1cnc(-c2ccc(OCC3CCCCO3)cc2)nc1-c1ccc(Cl)cc1.
What is the InChIKey of 4-(4-chlorophenyl)-5-methylsulfonyl-2-[4-(oxan-2-ylmethoxy)phenyl]pyrimidine?
The InChIKey is DIOOKQIBSHAFKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN2O4S/c1-31(27,28)21-14-25-23(26-22(21)16-5-9-18(24)10-6-16)17-7-11-19(12-8-17)30-15-20-4-2-3-13-29-20/h5-12,14,20H,2-4,13,15H2,1H3.
What are the key properties of 4-(4-chlorophenyl)-5-methylsulfonyl-2-[4-(oxan-2-ylmethoxy)phenyl]pyrimidine?
4-(4-chlorophenyl)-5-methylsulfonyl-2-[4-(oxan-2-ylmethoxy)phenyl]pyrimidine has a molecular weight of 458.97 g/mol, XLogP of 4.82, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-5-methylsulfonyl-2-[4-(oxan-2-ylmethoxy)phenyl]pyrimidine is sourced from PubChem (CID 4151379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).