2,5-dichloro-4-[[4-(2,2-dimethylpropylsulfonyl)phenyl]methyl]pyrimidine

C16H18Cl2N2O2S — CID 152964452

IUPAC2,5-dichloro-4-[[4-(2,2-dimethylpropylsulfonyl)phenyl]methyl]pyrimidine
SMILESCC(C)(C)CS(=O)(=O)c1ccc(Cc2nc(Cl)ncc2Cl)cc1
InChIInChI=1S/C16H18Cl2N2O2S/c1-16(2,3)10-23(21,22)12-6-4-11(5-7-12)8-14-13(17)9-19-15(18)20-14/h4-7,9H,8,10H2,1-3H3
InChIKeyURFUBYOOXLHUAS-UHFFFAOYSA-N
MW373.31 g/mol
LogP4.19
Rot. Bonds4

About 2,5-dichloro-4-[[4-(2,2-dimethylpropylsulfonyl)phenyl]methyl]pyrimidine

2,5-dichloro-4-[[4-(2,2-dimethylpropylsulfonyl)phenyl]methyl]pyrimidine (PubChem CID 152964452) has the molecular formula C16H18Cl2N2O2S and a molecular weight of 373.31 g/mol. Its IUPAC name is 2,5-dichloro-4-[[4-(2,2-dimethylpropylsulfonyl)phenyl]methyl]pyrimidine.

Molecular Properties

Compound Name2,5-dichloro-4-[[4-(2,2-dimethylpropylsulfonyl)phenyl]methyl]pyrimidine
PubChem CID152964452
Molecular FormulaC16H18Cl2N2O2S
Molecular Weight373.31 g/mol
Exact Mass372.05
IUPAC Name2,5-dichloro-4-[[4-(2,2-dimethylpropylsulfonyl)phenyl]methyl]pyrimidine
SMILESCC(C)(C)CS(=O)(=O)c1ccc(Cc2nc(Cl)ncc2Cl)cc1
InChIInChI=1S/C16H18Cl2N2O2S/c1-16(2,3)10-23(21,22)12-6-4-11(5-7-12)8-14-13(17)9-19-15(18)20-14/h4-7,9H,8,10H2,1-3H3
InChIKeyURFUBYOOXLHUAS-UHFFFAOYSA-N
XLogP4.19
TPSA59.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.31
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,5-dichloro-4-[[4-(2,2-dimethylpropylsulfonyl)phenyl]methyl]pyrimidine?
The IUPAC name of 2,5-dichloro-4-[[4-(2,2-dimethylpropylsulfonyl)phenyl]methyl]pyrimidine (CID 152964452) is 2,5-dichloro-4-[[4-(2,2-dimethylpropylsulfonyl)phenyl]methyl]pyrimidine.
What is the SMILES notation for 2,5-dichloro-4-[[4-(2,2-dimethylpropylsulfonyl)phenyl]methyl]pyrimidine?
The canonical SMILES for 2,5-dichloro-4-[[4-(2,2-dimethylpropylsulfonyl)phenyl]methyl]pyrimidine is CC(C)(C)CS(=O)(=O)c1ccc(Cc2nc(Cl)ncc2Cl)cc1.
What is the InChIKey of 2,5-dichloro-4-[[4-(2,2-dimethylpropylsulfonyl)phenyl]methyl]pyrimidine?
The InChIKey is URFUBYOOXLHUAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18Cl2N2O2S/c1-16(2,3)10-23(21,22)12-6-4-11(5-7-12)8-14-13(17)9-19-15(18)20-14/h4-7,9H,8,10H2,1-3H3.
What are the key properties of 2,5-dichloro-4-[[4-(2,2-dimethylpropylsulfonyl)phenyl]methyl]pyrimidine?
2,5-dichloro-4-[[4-(2,2-dimethylpropylsulfonyl)phenyl]methyl]pyrimidine has a molecular weight of 373.31 g/mol, XLogP of 4.19, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dichloro-4-[[4-(2,2-dimethylpropylsulfonyl)phenyl]methyl]pyrimidine is sourced from PubChem (CID 152964452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).