4-(4-chlorophenyl)-5-methylsulfonyl-2-(4-phenylmethoxyphenyl)pyrimidine

C24H19ClN2O3S — CID 4160420

IUPAC4-(4-chlorophenyl)-5-methylsulfonyl-2-(4-phenylmethoxyphenyl)pyrimidine
SMILESCS(=O)(=O)c1cnc(-c2ccc(OCc3ccccc3)cc2)nc1-c1ccc(Cl)cc1
InChIInChI=1S/C24H19ClN2O3S/c1-31(28,29)22-15-26-24(27-23(22)18-7-11-20(25)12-8-18)19-9-13-21(14-10-19)30-16-17-5-3-2-4-6-17/h2-15H,16H2,1H3
InChIKeyNVLAQNWRPIHOAC-UHFFFAOYSA-N
MW450.95 g/mol
LogP5.45
Rot. Bonds6

About 4-(4-chlorophenyl)-5-methylsulfonyl-2-(4-phenylmethoxyphenyl)pyrimidine

4-(4-chlorophenyl)-5-methylsulfonyl-2-(4-phenylmethoxyphenyl)pyrimidine (PubChem CID 4160420) has the molecular formula C24H19ClN2O3S and a molecular weight of 450.95 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-5-methylsulfonyl-2-(4-phenylmethoxyphenyl)pyrimidine.

Molecular Properties

Compound Name4-(4-chlorophenyl)-5-methylsulfonyl-2-(4-phenylmethoxyphenyl)pyrimidine
PubChem CID4160420
Molecular FormulaC24H19ClN2O3S
Molecular Weight450.95 g/mol
Exact Mass450.08
IUPAC Name4-(4-chlorophenyl)-5-methylsulfonyl-2-(4-phenylmethoxyphenyl)pyrimidine
SMILESCS(=O)(=O)c1cnc(-c2ccc(OCc3ccccc3)cc2)nc1-c1ccc(Cl)cc1
InChIInChI=1S/C24H19ClN2O3S/c1-31(28,29)22-15-26-24(27-23(22)18-7-11-20(25)12-8-18)19-9-13-21(14-10-19)30-16-17-5-3-2-4-6-17/h2-15H,16H2,1H3
InChIKeyNVLAQNWRPIHOAC-UHFFFAOYSA-N
XLogP5.45
TPSA69.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.95
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-5-methylsulfonyl-2-(4-phenylmethoxyphenyl)pyrimidine?
The IUPAC name of 4-(4-chlorophenyl)-5-methylsulfonyl-2-(4-phenylmethoxyphenyl)pyrimidine (CID 4160420) is 4-(4-chlorophenyl)-5-methylsulfonyl-2-(4-phenylmethoxyphenyl)pyrimidine.
What is the SMILES notation for 4-(4-chlorophenyl)-5-methylsulfonyl-2-(4-phenylmethoxyphenyl)pyrimidine?
The canonical SMILES for 4-(4-chlorophenyl)-5-methylsulfonyl-2-(4-phenylmethoxyphenyl)pyrimidine is CS(=O)(=O)c1cnc(-c2ccc(OCc3ccccc3)cc2)nc1-c1ccc(Cl)cc1.
What is the InChIKey of 4-(4-chlorophenyl)-5-methylsulfonyl-2-(4-phenylmethoxyphenyl)pyrimidine?
The InChIKey is NVLAQNWRPIHOAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClN2O3S/c1-31(28,29)22-15-26-24(27-23(22)18-7-11-20(25)12-8-18)19-9-13-21(14-10-19)30-16-17-5-3-2-4-6-17/h2-15H,16H2,1H3.
What are the key properties of 4-(4-chlorophenyl)-5-methylsulfonyl-2-(4-phenylmethoxyphenyl)pyrimidine?
4-(4-chlorophenyl)-5-methylsulfonyl-2-(4-phenylmethoxyphenyl)pyrimidine has a molecular weight of 450.95 g/mol, XLogP of 5.45, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-5-methylsulfonyl-2-(4-phenylmethoxyphenyl)pyrimidine is sourced from PubChem (CID 4160420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).