2,4-bis(benzylsulfonyl)-6-(2-phenylethyl)pyrimidine

C26H24N2O4S2 — CID 25133261

IUPAC2,4-bis(benzylsulfonyl)-6-(2-phenylethyl)pyrimidine
SMILESO=S(=O)(Cc1ccccc1)c1cc(CCc2ccccc2)nc(S(=O)(=O)Cc2ccccc2)n1
InChIInChI=1S/C26H24N2O4S2/c29-33(30,19-22-12-6-2-7-13-22)25-18-24(17-16-21-10-4-1-5-11-21)27-26(28-25)34(31,32)20-23-14-8-3-9-15-23/h1-15,18H,16-17,19-20H2
InChIKeyMKCGQJACRTUQOM-UHFFFAOYSA-N
MW492.62 g/mol
LogP4.21
Rot. Bonds9

About 2,4-bis(benzylsulfonyl)-6-(2-phenylethyl)pyrimidine

2,4-bis(benzylsulfonyl)-6-(2-phenylethyl)pyrimidine (PubChem CID 25133261) has the molecular formula C26H24N2O4S2 and a molecular weight of 492.62 g/mol. Its IUPAC name is 2,4-bis(benzylsulfonyl)-6-(2-phenylethyl)pyrimidine.

Molecular Properties

Compound Name2,4-bis(benzylsulfonyl)-6-(2-phenylethyl)pyrimidine
PubChem CID25133261
Molecular FormulaC26H24N2O4S2
Molecular Weight492.62 g/mol
Exact Mass492.12
IUPAC Name2,4-bis(benzylsulfonyl)-6-(2-phenylethyl)pyrimidine
SMILESO=S(=O)(Cc1ccccc1)c1cc(CCc2ccccc2)nc(S(=O)(=O)Cc2ccccc2)n1
InChIInChI=1S/C26H24N2O4S2/c29-33(30,19-22-12-6-2-7-13-22)25-18-24(17-16-21-10-4-1-5-11-21)27-26(28-25)34(31,32)20-23-14-8-3-9-15-23/h1-15,18H,16-17,19-20H2
InChIKeyMKCGQJACRTUQOM-UHFFFAOYSA-N
XLogP4.21
TPSA94.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.62
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2,4-bis(benzylsulfonyl)-6-(2-phenylethyl)pyrimidine?
The IUPAC name of 2,4-bis(benzylsulfonyl)-6-(2-phenylethyl)pyrimidine (CID 25133261) is 2,4-bis(benzylsulfonyl)-6-(2-phenylethyl)pyrimidine.
What is the SMILES notation for 2,4-bis(benzylsulfonyl)-6-(2-phenylethyl)pyrimidine?
The canonical SMILES for 2,4-bis(benzylsulfonyl)-6-(2-phenylethyl)pyrimidine is O=S(=O)(Cc1ccccc1)c1cc(CCc2ccccc2)nc(S(=O)(=O)Cc2ccccc2)n1.
What is the InChIKey of 2,4-bis(benzylsulfonyl)-6-(2-phenylethyl)pyrimidine?
The InChIKey is MKCGQJACRTUQOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N2O4S2/c29-33(30,19-22-12-6-2-7-13-22)25-18-24(17-16-21-10-4-1-5-11-21)27-26(28-25)34(31,32)20-23-14-8-3-9-15-23/h1-15,18H,16-17,19-20H2.
What are the key properties of 2,4-bis(benzylsulfonyl)-6-(2-phenylethyl)pyrimidine?
2,4-bis(benzylsulfonyl)-6-(2-phenylethyl)pyrimidine has a molecular weight of 492.62 g/mol, XLogP of 4.21, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis(benzylsulfonyl)-6-(2-phenylethyl)pyrimidine is sourced from PubChem (CID 25133261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).