2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethylsulfanyl]-4,6-dimethylpyrimidine

C13H16N4S2 — CID 802777

IUPAC2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethylsulfanyl]-4,6-dimethylpyrimidine
SMILESCc1cc(C)nc(SCSc2nc(C)cc(C)n2)n1
InChIInChI=1S/C13H16N4S2/c1-8-5-9(2)15-12(14-8)18-7-19-13-16-10(3)6-11(4)17-13/h5-6H,7H2,1-4H3
InChIKeyJXUZLBYMTFMEBL-UHFFFAOYSA-N
MW292.43 g/mol
LogP3.34
Rot. Bonds4

About 2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethylsulfanyl]-4,6-dimethylpyrimidine

2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethylsulfanyl]-4,6-dimethylpyrimidine (PubChem CID 802777) has the molecular formula C13H16N4S2 and a molecular weight of 292.43 g/mol. Its IUPAC name is 2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethylsulfanyl]-4,6-dimethylpyrimidine.

Molecular Properties

Compound Name2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethylsulfanyl]-4,6-dimethylpyrimidine
PubChem CID802777
Molecular FormulaC13H16N4S2
Molecular Weight292.43 g/mol
Exact Mass292.08
IUPAC Name2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethylsulfanyl]-4,6-dimethylpyrimidine
SMILESCc1cc(C)nc(SCSc2nc(C)cc(C)n2)n1
InChIInChI=1S/C13H16N4S2/c1-8-5-9(2)15-12(14-8)18-7-19-13-16-10(3)6-11(4)17-13/h5-6H,7H2,1-4H3
InChIKeyJXUZLBYMTFMEBL-UHFFFAOYSA-N
XLogP3.34
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.43
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethylsulfanyl]-4,6-dimethylpyrimidine?
The IUPAC name of 2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethylsulfanyl]-4,6-dimethylpyrimidine (CID 802777) is 2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethylsulfanyl]-4,6-dimethylpyrimidine.
What is the SMILES notation for 2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethylsulfanyl]-4,6-dimethylpyrimidine?
The canonical SMILES for 2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethylsulfanyl]-4,6-dimethylpyrimidine is Cc1cc(C)nc(SCSc2nc(C)cc(C)n2)n1.
What is the InChIKey of 2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethylsulfanyl]-4,6-dimethylpyrimidine?
The InChIKey is JXUZLBYMTFMEBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4S2/c1-8-5-9(2)15-12(14-8)18-7-19-13-16-10(3)6-11(4)17-13/h5-6H,7H2,1-4H3.
What are the key properties of 2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethylsulfanyl]-4,6-dimethylpyrimidine?
2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethylsulfanyl]-4,6-dimethylpyrimidine has a molecular weight of 292.43 g/mol, XLogP of 3.34, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethylsulfanyl]-4,6-dimethylpyrimidine is sourced from PubChem (CID 802777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).