4-methylsulfanyl-6-[(2R,4R)-3-(2-methylsulfanyl-6-methylsulfonylpyrimidin-4-yl)-2,4-diphenylcyclobutyl]-2-methylsulfonylpyrimidine

C28H28N4O4S4 — CID 134171699

IUPAC4-methylsulfanyl-6-[(2R,4R)-3-(2-methylsulfanyl-6-methylsulfonylpyrimidin-4-yl)-2,4-diphenylcyclobutyl]-2-methylsulfonylpyrimidine
SMILESCSc1cc(C2[C@H](c3ccccc3)C(c3cc(S(C)(=O)=O)nc(SC)n3)[C@H]2c2ccccc2)nc(S(C)(=O)=O)n1
InChIInChI=1S/C28H28N4O4S4/c1-37-21-15-19(30-28(31-21)40(4,35)36)25-23(17-11-7-5-8-12-17)26(24(25)18-13-9-6-10-14-18)20-16-22(39(3,33)34)32-27(29-20)38-2/h5-16,23-26H,1-4H3/t23-,24-,25?,26?/m0/s1
InChIKeyIFHQGPFOXRKCON-ZCCOPBOASA-N
MW612.82 g/mol
LogP4.97
Rot. Bonds8

About 4-methylsulfanyl-6-[(2R,4R)-3-(2-methylsulfanyl-6-methylsulfonylpyrimidin-4-yl)-2,4-diphenylcyclobutyl]-2-methylsulfonylpyrimidine

4-methylsulfanyl-6-[(2R,4R)-3-(2-methylsulfanyl-6-methylsulfonylpyrimidin-4-yl)-2,4-diphenylcyclobutyl]-2-methylsulfonylpyrimidine (PubChem CID 134171699) has the molecular formula C28H28N4O4S4 and a molecular weight of 612.82 g/mol. Its IUPAC name is 4-methylsulfanyl-6-[(2R,4R)-3-(2-methylsulfanyl-6-methylsulfonylpyrimidin-4-yl)-2,4-diphenylcyclobutyl]-2-methylsulfonylpyrimidine.

Molecular Properties

Compound Name4-methylsulfanyl-6-[(2R,4R)-3-(2-methylsulfanyl-6-methylsulfonylpyrimidin-4-yl)-2,4-diphenylcyclobutyl]-2-methylsulfonylpyrimidine
PubChem CID134171699
Molecular FormulaC28H28N4O4S4
Molecular Weight612.82 g/mol
Exact Mass612.10
IUPAC Name4-methylsulfanyl-6-[(2R,4R)-3-(2-methylsulfanyl-6-methylsulfonylpyrimidin-4-yl)-2,4-diphenylcyclobutyl]-2-methylsulfonylpyrimidine
SMILESCSc1cc(C2[C@H](c3ccccc3)C(c3cc(S(C)(=O)=O)nc(SC)n3)[C@H]2c2ccccc2)nc(S(C)(=O)=O)n1
InChIInChI=1S/C28H28N4O4S4/c1-37-21-15-19(30-28(31-21)40(4,35)36)25-23(17-11-7-5-8-12-17)26(24(25)18-13-9-6-10-14-18)20-16-22(39(3,33)34)32-27(29-20)38-2/h5-16,23-26H,1-4H3/t23-,24-,25?,26?/m0/s1
InChIKeyIFHQGPFOXRKCON-ZCCOPBOASA-N
XLogP4.97
TPSA119.84 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500612.82
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 4-methylsulfanyl-6-[(2R,4R)-3-(2-methylsulfanyl-6-methylsulfonylpyrimidin-4-yl)-2,4-diphenylcyclobutyl]-2-methylsulfonylpyrimidine?
The IUPAC name of 4-methylsulfanyl-6-[(2R,4R)-3-(2-methylsulfanyl-6-methylsulfonylpyrimidin-4-yl)-2,4-diphenylcyclobutyl]-2-methylsulfonylpyrimidine (CID 134171699) is 4-methylsulfanyl-6-[(2R,4R)-3-(2-methylsulfanyl-6-methylsulfonylpyrimidin-4-yl)-2,4-diphenylcyclobutyl]-2-methylsulfonylpyrimidine.
What is the SMILES notation for 4-methylsulfanyl-6-[(2R,4R)-3-(2-methylsulfanyl-6-methylsulfonylpyrimidin-4-yl)-2,4-diphenylcyclobutyl]-2-methylsulfonylpyrimidine?
The canonical SMILES for 4-methylsulfanyl-6-[(2R,4R)-3-(2-methylsulfanyl-6-methylsulfonylpyrimidin-4-yl)-2,4-diphenylcyclobutyl]-2-methylsulfonylpyrimidine is CSc1cc(C2[C@H](c3ccccc3)C(c3cc(S(C)(=O)=O)nc(SC)n3)[C@H]2c2ccccc2)nc(S(C)(=O)=O)n1.
What is the InChIKey of 4-methylsulfanyl-6-[(2R,4R)-3-(2-methylsulfanyl-6-methylsulfonylpyrimidin-4-yl)-2,4-diphenylcyclobutyl]-2-methylsulfonylpyrimidine?
The InChIKey is IFHQGPFOXRKCON-ZCCOPBOASA-N. The full InChI is InChI=1S/C28H28N4O4S4/c1-37-21-15-19(30-28(31-21)40(4,35)36)25-23(17-11-7-5-8-12-17)26(24(25)18-13-9-6-10-14-18)20-16-22(39(3,33)34)32-27(29-20)38-2/h5-16,23-26H,1-4H3/t23-,24-,25?,26?/m0/s1.
What are the key properties of 4-methylsulfanyl-6-[(2R,4R)-3-(2-methylsulfanyl-6-methylsulfonylpyrimidin-4-yl)-2,4-diphenylcyclobutyl]-2-methylsulfonylpyrimidine?
4-methylsulfanyl-6-[(2R,4R)-3-(2-methylsulfanyl-6-methylsulfonylpyrimidin-4-yl)-2,4-diphenylcyclobutyl]-2-methylsulfonylpyrimidine has a molecular weight of 612.82 g/mol, XLogP of 4.97, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfanyl-6-[(2R,4R)-3-(2-methylsulfanyl-6-methylsulfonylpyrimidin-4-yl)-2,4-diphenylcyclobutyl]-2-methylsulfonylpyrimidine is sourced from PubChem (CID 134171699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).