2-tert-butylsulfanyl-5-[2-(2-tert-butylsulfanylpyrimidin-5-yl)ethynyl]pyrimidine

C18H22N4S2 — CID 139227056

IUPAC2-tert-butylsulfanyl-5-[2-(2-tert-butylsulfanylpyrimidin-5-yl)ethynyl]pyrimidine
SMILESCC(C)(C)Sc1ncc(C#Cc2cnc(SC(C)(C)C)nc2)cn1
InChIInChI=1S/C18H22N4S2/c1-17(2,3)23-15-19-9-13(10-20-15)7-8-14-11-21-16(22-12-14)24-18(4,5)6/h9-12H,1-6H3
InChIKeyIOZBAHPDSNRLBJ-UHFFFAOYSA-N
MW358.54 g/mol
LogP4.45
Rot. Bonds2

About 2-tert-butylsulfanyl-5-[2-(2-tert-butylsulfanylpyrimidin-5-yl)ethynyl]pyrimidine

2-tert-butylsulfanyl-5-[2-(2-tert-butylsulfanylpyrimidin-5-yl)ethynyl]pyrimidine (PubChem CID 139227056) has the molecular formula C18H22N4S2 and a molecular weight of 358.54 g/mol. Its IUPAC name is 2-tert-butylsulfanyl-5-[2-(2-tert-butylsulfanylpyrimidin-5-yl)ethynyl]pyrimidine.

Molecular Properties

Compound Name2-tert-butylsulfanyl-5-[2-(2-tert-butylsulfanylpyrimidin-5-yl)ethynyl]pyrimidine
PubChem CID139227056
Molecular FormulaC18H22N4S2
Molecular Weight358.54 g/mol
Exact Mass358.13
IUPAC Name2-tert-butylsulfanyl-5-[2-(2-tert-butylsulfanylpyrimidin-5-yl)ethynyl]pyrimidine
SMILESCC(C)(C)Sc1ncc(C#Cc2cnc(SC(C)(C)C)nc2)cn1
InChIInChI=1S/C18H22N4S2/c1-17(2,3)23-15-19-9-13(10-20-15)7-8-14-11-21-16(22-12-14)24-18(4,5)6/h9-12H,1-6H3
InChIKeyIOZBAHPDSNRLBJ-UHFFFAOYSA-N
XLogP4.45
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.54
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butylsulfanyl-5-[2-(2-tert-butylsulfanylpyrimidin-5-yl)ethynyl]pyrimidine?
The IUPAC name of 2-tert-butylsulfanyl-5-[2-(2-tert-butylsulfanylpyrimidin-5-yl)ethynyl]pyrimidine (CID 139227056) is 2-tert-butylsulfanyl-5-[2-(2-tert-butylsulfanylpyrimidin-5-yl)ethynyl]pyrimidine.
What is the SMILES notation for 2-tert-butylsulfanyl-5-[2-(2-tert-butylsulfanylpyrimidin-5-yl)ethynyl]pyrimidine?
The canonical SMILES for 2-tert-butylsulfanyl-5-[2-(2-tert-butylsulfanylpyrimidin-5-yl)ethynyl]pyrimidine is CC(C)(C)Sc1ncc(C#Cc2cnc(SC(C)(C)C)nc2)cn1.
What is the InChIKey of 2-tert-butylsulfanyl-5-[2-(2-tert-butylsulfanylpyrimidin-5-yl)ethynyl]pyrimidine?
The InChIKey is IOZBAHPDSNRLBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4S2/c1-17(2,3)23-15-19-9-13(10-20-15)7-8-14-11-21-16(22-12-14)24-18(4,5)6/h9-12H,1-6H3.
What are the key properties of 2-tert-butylsulfanyl-5-[2-(2-tert-butylsulfanylpyrimidin-5-yl)ethynyl]pyrimidine?
2-tert-butylsulfanyl-5-[2-(2-tert-butylsulfanylpyrimidin-5-yl)ethynyl]pyrimidine has a molecular weight of 358.54 g/mol, XLogP of 4.45, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butylsulfanyl-5-[2-(2-tert-butylsulfanylpyrimidin-5-yl)ethynyl]pyrimidine is sourced from PubChem (CID 139227056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).