2-(2-benzylsulfonylethylsulfanyl)-4,6-dimethylpyrimidine

C15H18N2O2S2 — CID 675677

IUPAC2-(2-benzylsulfonylethylsulfanyl)-4,6-dimethylpyrimidine
SMILESCc1cc(C)nc(SCCS(=O)(=O)Cc2ccccc2)n1
InChIInChI=1S/C15H18N2O2S2/c1-12-10-13(2)17-15(16-12)20-8-9-21(18,19)11-14-6-4-3-5-7-14/h3-7,10H,8-9,11H2,1-2H3
InChIKeyOZOITVHSOCKZMF-UHFFFAOYSA-N
MW322.46 g/mol
LogP2.80
Rot. Bonds6

About 2-(2-benzylsulfonylethylsulfanyl)-4,6-dimethylpyrimidine

2-(2-benzylsulfonylethylsulfanyl)-4,6-dimethylpyrimidine (PubChem CID 675677) has the molecular formula C15H18N2O2S2 and a molecular weight of 322.46 g/mol. Its IUPAC name is 2-(2-benzylsulfonylethylsulfanyl)-4,6-dimethylpyrimidine.

Molecular Properties

Compound Name2-(2-benzylsulfonylethylsulfanyl)-4,6-dimethylpyrimidine
PubChem CID675677
Molecular FormulaC15H18N2O2S2
Molecular Weight322.46 g/mol
Exact Mass322.08
IUPAC Name2-(2-benzylsulfonylethylsulfanyl)-4,6-dimethylpyrimidine
SMILESCc1cc(C)nc(SCCS(=O)(=O)Cc2ccccc2)n1
InChIInChI=1S/C15H18N2O2S2/c1-12-10-13(2)17-15(16-12)20-8-9-21(18,19)11-14-6-4-3-5-7-14/h3-7,10H,8-9,11H2,1-2H3
InChIKeyOZOITVHSOCKZMF-UHFFFAOYSA-N
XLogP2.80
TPSA59.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.46
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

6-Benzyl-2-(1-phenylethylsulfanyl)pyrimidin-4-amine
CID 44816741
6-Benzyl-2-phenethylsulfanyl-pyrimidin-4-amine
CID 46889064
2-(4-Chloro-benzylsulfanyl)-4,6-dimethyl-pyrimidine
CID 685828
4-(Methanesulfonylmethyl)-2-phenyl-6-(pyrrolidin-1-yl)pyrimidine
CID 1476707
4-Methyl-6-(Toluene-4-Sulfonyl)-Pyrimidin-2-Ylamine
CID 2766290
6-Benzyl-2-(benzylsulfanyl)pyrimidin-4-amine
CID 46889062
6-Benzyl-2-(3-phenylpropylsulfanyl)pyrimidin-4-amine
CID 46889090
2-[(4-Bromobenzyl)sulfanyl]-4,6-dimethylpyrimidine
CID 685202
2-[(4-Fluorobenzyl)sulfanyl]-4,6-dimethylpyrimidine
CID 823852
N,N-dimethyl-2-[(4-methylbenzyl)sulfonyl]-5,6,7,8-tetrahydro-4-quinazolinamine
CID 1480945
N-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylpropyl]benzenesulfonamide
CID 4334677
2-(Benzylsulfanyl)-4-methyl-6,7-dihydro-5H-cyclopenta(d)pyrimidine
CID 967742

Frequently Asked Questions

What is the IUPAC name of 2-(2-benzylsulfonylethylsulfanyl)-4,6-dimethylpyrimidine?
The IUPAC name of 2-(2-benzylsulfonylethylsulfanyl)-4,6-dimethylpyrimidine (CID 675677) is 2-(2-benzylsulfonylethylsulfanyl)-4,6-dimethylpyrimidine.
What is the SMILES notation for 2-(2-benzylsulfonylethylsulfanyl)-4,6-dimethylpyrimidine?
The canonical SMILES for 2-(2-benzylsulfonylethylsulfanyl)-4,6-dimethylpyrimidine is Cc1cc(C)nc(SCCS(=O)(=O)Cc2ccccc2)n1.
What is the InChIKey of 2-(2-benzylsulfonylethylsulfanyl)-4,6-dimethylpyrimidine?
The InChIKey is OZOITVHSOCKZMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O2S2/c1-12-10-13(2)17-15(16-12)20-8-9-21(18,19)11-14-6-4-3-5-7-14/h3-7,10H,8-9,11H2,1-2H3.
What are the key properties of 2-(2-benzylsulfonylethylsulfanyl)-4,6-dimethylpyrimidine?
2-(2-benzylsulfonylethylsulfanyl)-4,6-dimethylpyrimidine has a molecular weight of 322.46 g/mol, XLogP of 2.80, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-benzylsulfonylethylsulfanyl)-4,6-dimethylpyrimidine is sourced from PubChem (CID 675677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).