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

C20H28N2O4S2 — CID 25133260

IUPAC2,4-bis(2-methylpropylsulfonyl)-6-(2-phenylethyl)pyrimidine
SMILESCC(C)CS(=O)(=O)c1cc(CCc2ccccc2)nc(S(=O)(=O)CC(C)C)n1
InChIInChI=1S/C20H28N2O4S2/c1-15(2)13-27(23,24)19-12-18(11-10-17-8-6-5-7-9-17)21-20(22-19)28(25,26)14-16(3)4/h5-9,12,15-16H,10-11,13-14H2,1-4H3
InChIKeyMDOHCOCXTJLALJ-UHFFFAOYSA-N
MW424.59 g/mol
LogP3.12
Rot. Bonds9

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

2,4-bis(2-methylpropylsulfonyl)-6-(2-phenylethyl)pyrimidine (PubChem CID 25133260) has the molecular formula C20H28N2O4S2 and a molecular weight of 424.59 g/mol. Its IUPAC name is 2,4-bis(2-methylpropylsulfonyl)-6-(2-phenylethyl)pyrimidine.

Molecular Properties

Compound Name2,4-bis(2-methylpropylsulfonyl)-6-(2-phenylethyl)pyrimidine
PubChem CID25133260
Molecular FormulaC20H28N2O4S2
Molecular Weight424.59 g/mol
Exact Mass424.15
IUPAC Name2,4-bis(2-methylpropylsulfonyl)-6-(2-phenylethyl)pyrimidine
SMILESCC(C)CS(=O)(=O)c1cc(CCc2ccccc2)nc(S(=O)(=O)CC(C)C)n1
InChIInChI=1S/C20H28N2O4S2/c1-15(2)13-27(23,24)19-12-18(11-10-17-8-6-5-7-9-17)21-20(22-19)28(25,26)14-16(3)4/h5-9,12,15-16H,10-11,13-14H2,1-4H3
InChIKeyMDOHCOCXTJLALJ-UHFFFAOYSA-N
XLogP3.12
TPSA94.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.59
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2,4-bis(2-methylpropylsulfonyl)-6-(2-phenylethyl)pyrimidine?
The IUPAC name of 2,4-bis(2-methylpropylsulfonyl)-6-(2-phenylethyl)pyrimidine (CID 25133260) is 2,4-bis(2-methylpropylsulfonyl)-6-(2-phenylethyl)pyrimidine.
What is the SMILES notation for 2,4-bis(2-methylpropylsulfonyl)-6-(2-phenylethyl)pyrimidine?
The canonical SMILES for 2,4-bis(2-methylpropylsulfonyl)-6-(2-phenylethyl)pyrimidine is CC(C)CS(=O)(=O)c1cc(CCc2ccccc2)nc(S(=O)(=O)CC(C)C)n1.
What is the InChIKey of 2,4-bis(2-methylpropylsulfonyl)-6-(2-phenylethyl)pyrimidine?
The InChIKey is MDOHCOCXTJLALJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O4S2/c1-15(2)13-27(23,24)19-12-18(11-10-17-8-6-5-7-9-17)21-20(22-19)28(25,26)14-16(3)4/h5-9,12,15-16H,10-11,13-14H2,1-4H3.
What are the key properties of 2,4-bis(2-methylpropylsulfonyl)-6-(2-phenylethyl)pyrimidine?
2,4-bis(2-methylpropylsulfonyl)-6-(2-phenylethyl)pyrimidine has a molecular weight of 424.59 g/mol, XLogP of 3.12, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis(2-methylpropylsulfonyl)-6-(2-phenylethyl)pyrimidine is sourced from PubChem (CID 25133260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).