2-[(E)-4-(4,6-dimethylpyrimidin-2-yl)sulfanylbut-2-enyl]sulfanyl-4,6-dimethylpyrimidine

C16H20N4S2 — CID 2177038

IUPAC2-[(E)-4-(4,6-dimethylpyrimidin-2-yl)sulfanylbut-2-enyl]sulfanyl-4,6-dimethylpyrimidine
SMILESCc1cc(C)nc(SC/C=C/CSc2nc(C)cc(C)n2)n1
InChIInChI=1S/C16H20N4S2/c1-11-9-12(2)18-15(17-11)21-7-5-6-8-22-16-19-13(3)10-14(4)20-16/h5-6,9-10H,7-8H2,1-4H3/b6-5+
InChIKeyGXOIJSKURVWAIG-AATRIKPKSA-N
MW332.50 g/mol
LogP3.94
Rot. Bonds6

About 2-[(E)-4-(4,6-dimethylpyrimidin-2-yl)sulfanylbut-2-enyl]sulfanyl-4,6-dimethylpyrimidine

2-[(E)-4-(4,6-dimethylpyrimidin-2-yl)sulfanylbut-2-enyl]sulfanyl-4,6-dimethylpyrimidine (PubChem CID 2177038) has the molecular formula C16H20N4S2 and a molecular weight of 332.50 g/mol. Its IUPAC name is 2-[(E)-4-(4,6-dimethylpyrimidin-2-yl)sulfanylbut-2-enyl]sulfanyl-4,6-dimethylpyrimidine.

Molecular Properties

Compound Name2-[(E)-4-(4,6-dimethylpyrimidin-2-yl)sulfanylbut-2-enyl]sulfanyl-4,6-dimethylpyrimidine
PubChem CID2177038
Molecular FormulaC16H20N4S2
Molecular Weight332.50 g/mol
Exact Mass332.11
IUPAC Name2-[(E)-4-(4,6-dimethylpyrimidin-2-yl)sulfanylbut-2-enyl]sulfanyl-4,6-dimethylpyrimidine
SMILESCc1cc(C)nc(SC/C=C/CSc2nc(C)cc(C)n2)n1
InChIInChI=1S/C16H20N4S2/c1-11-9-12(2)18-15(17-11)21-7-5-6-8-22-16-19-13(3)10-14(4)20-16/h5-6,9-10H,7-8H2,1-4H3/b6-5+
InChIKeyGXOIJSKURVWAIG-AATRIKPKSA-N
XLogP3.94
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.50
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[(E)-4-(4,6-dimethylpyrimidin-2-yl)sulfanylbut-2-enyl]sulfanyl-4,6-dimethylpyrimidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-4-(4,6-dimethylpyrimidin-2-yl)sulfanylbut-2-enyl]sulfanyl-4,6-dimethylpyrimidine?
The IUPAC name of 2-[(E)-4-(4,6-dimethylpyrimidin-2-yl)sulfanylbut-2-enyl]sulfanyl-4,6-dimethylpyrimidine (CID 2177038) is 2-[(E)-4-(4,6-dimethylpyrimidin-2-yl)sulfanylbut-2-enyl]sulfanyl-4,6-dimethylpyrimidine.
What is the SMILES notation for 2-[(E)-4-(4,6-dimethylpyrimidin-2-yl)sulfanylbut-2-enyl]sulfanyl-4,6-dimethylpyrimidine?
The canonical SMILES for 2-[(E)-4-(4,6-dimethylpyrimidin-2-yl)sulfanylbut-2-enyl]sulfanyl-4,6-dimethylpyrimidine is Cc1cc(C)nc(SC/C=C/CSc2nc(C)cc(C)n2)n1.
What is the InChIKey of 2-[(E)-4-(4,6-dimethylpyrimidin-2-yl)sulfanylbut-2-enyl]sulfanyl-4,6-dimethylpyrimidine?
The InChIKey is GXOIJSKURVWAIG-AATRIKPKSA-N. The full InChI is InChI=1S/C16H20N4S2/c1-11-9-12(2)18-15(17-11)21-7-5-6-8-22-16-19-13(3)10-14(4)20-16/h5-6,9-10H,7-8H2,1-4H3/b6-5+.
What are the key properties of 2-[(E)-4-(4,6-dimethylpyrimidin-2-yl)sulfanylbut-2-enyl]sulfanyl-4,6-dimethylpyrimidine?
2-[(E)-4-(4,6-dimethylpyrimidin-2-yl)sulfanylbut-2-enyl]sulfanyl-4,6-dimethylpyrimidine has a molecular weight of 332.50 g/mol, XLogP of 3.94, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-4-(4,6-dimethylpyrimidin-2-yl)sulfanylbut-2-enyl]sulfanyl-4,6-dimethylpyrimidine is sourced from PubChem (CID 2177038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).