2-methyl-5-[(2-methyl-4-methylsulfonylpyrimidin-5-yl)disulfanyl]-4-methylsulfonylpyrimidine

C12H14N4O4S4 — CID 121001138

IUPAC2-methyl-5-[(2-methyl-4-methylsulfonylpyrimidin-5-yl)disulfanyl]-4-methylsulfonylpyrimidine
SMILESCc1ncc(SSc2cnc(C)nc2S(C)(=O)=O)c(S(C)(=O)=O)n1
InChIInChI=1S/C12H14N4O4S4/c1-7-13-5-9(11(15-7)23(3,17)18)21-22-10-6-14-8(2)16-12(10)24(4,19)20/h5-6H,1-4H3
InChIKeyGTCQWYPNWRQEOQ-UHFFFAOYSA-N
MW406.54 g/mol
LogP1.49
Rot. Bonds5

About 2-methyl-5-[(2-methyl-4-methylsulfonylpyrimidin-5-yl)disulfanyl]-4-methylsulfonylpyrimidine

2-methyl-5-[(2-methyl-4-methylsulfonylpyrimidin-5-yl)disulfanyl]-4-methylsulfonylpyrimidine (PubChem CID 121001138) has the molecular formula C12H14N4O4S4 and a molecular weight of 406.54 g/mol. Its IUPAC name is 2-methyl-5-[(2-methyl-4-methylsulfonylpyrimidin-5-yl)disulfanyl]-4-methylsulfonylpyrimidine.

Molecular Properties

Compound Name2-methyl-5-[(2-methyl-4-methylsulfonylpyrimidin-5-yl)disulfanyl]-4-methylsulfonylpyrimidine
PubChem CID121001138
Molecular FormulaC12H14N4O4S4
Molecular Weight406.54 g/mol
Exact Mass405.99
IUPAC Name2-methyl-5-[(2-methyl-4-methylsulfonylpyrimidin-5-yl)disulfanyl]-4-methylsulfonylpyrimidine
SMILESCc1ncc(SSc2cnc(C)nc2S(C)(=O)=O)c(S(C)(=O)=O)n1
InChIInChI=1S/C12H14N4O4S4/c1-7-13-5-9(11(15-7)23(3,17)18)21-22-10-6-14-8(2)16-12(10)24(4,19)20/h5-6H,1-4H3
InChIKeyGTCQWYPNWRQEOQ-UHFFFAOYSA-N
XLogP1.49
TPSA119.84 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.54
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[(2-methyl-4-methylsulfonylpyrimidin-5-yl)disulfanyl]-4-methylsulfonylpyrimidine?
The IUPAC name of 2-methyl-5-[(2-methyl-4-methylsulfonylpyrimidin-5-yl)disulfanyl]-4-methylsulfonylpyrimidine (CID 121001138) is 2-methyl-5-[(2-methyl-4-methylsulfonylpyrimidin-5-yl)disulfanyl]-4-methylsulfonylpyrimidine.
What is the SMILES notation for 2-methyl-5-[(2-methyl-4-methylsulfonylpyrimidin-5-yl)disulfanyl]-4-methylsulfonylpyrimidine?
The canonical SMILES for 2-methyl-5-[(2-methyl-4-methylsulfonylpyrimidin-5-yl)disulfanyl]-4-methylsulfonylpyrimidine is Cc1ncc(SSc2cnc(C)nc2S(C)(=O)=O)c(S(C)(=O)=O)n1.
What is the InChIKey of 2-methyl-5-[(2-methyl-4-methylsulfonylpyrimidin-5-yl)disulfanyl]-4-methylsulfonylpyrimidine?
The InChIKey is GTCQWYPNWRQEOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O4S4/c1-7-13-5-9(11(15-7)23(3,17)18)21-22-10-6-14-8(2)16-12(10)24(4,19)20/h5-6H,1-4H3.
What are the key properties of 2-methyl-5-[(2-methyl-4-methylsulfonylpyrimidin-5-yl)disulfanyl]-4-methylsulfonylpyrimidine?
2-methyl-5-[(2-methyl-4-methylsulfonylpyrimidin-5-yl)disulfanyl]-4-methylsulfonylpyrimidine has a molecular weight of 406.54 g/mol, XLogP of 1.49, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[(2-methyl-4-methylsulfonylpyrimidin-5-yl)disulfanyl]-4-methylsulfonylpyrimidine is sourced from PubChem (CID 121001138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).