2-[2-(1-adamantyl)ethylsulfanyl]pyrimidine

C16H22N2S — CID 11437292

IUPAC2-[2-(1-adamantyl)ethylsulfanyl]pyrimidine
SMILESc1cnc(SCCC23CC4CC(CC(C4)C2)C3)nc1
InChIInChI=1S/C16H22N2S/c1-3-17-15(18-4-1)19-5-2-16-9-12-6-13(10-16)8-14(7-12)11-16/h1,3-4,12-14H,2,5-11H2
InChIKeyNZOADZBOYXYSBL-UHFFFAOYSA-N
MW274.43 g/mol
LogP4.18
Rot. Bonds4

About 2-[2-(1-adamantyl)ethylsulfanyl]pyrimidine

2-[2-(1-adamantyl)ethylsulfanyl]pyrimidine (PubChem CID 11437292) has the molecular formula C16H22N2S and a molecular weight of 274.43 g/mol. Its IUPAC name is 2-[2-(1-adamantyl)ethylsulfanyl]pyrimidine.

Molecular Properties

Compound Name2-[2-(1-adamantyl)ethylsulfanyl]pyrimidine
PubChem CID11437292
Molecular FormulaC16H22N2S
Molecular Weight274.43 g/mol
Exact Mass274.15
IUPAC Name2-[2-(1-adamantyl)ethylsulfanyl]pyrimidine
SMILESc1cnc(SCCC23CC4CC(CC(C4)C2)C3)nc1
InChIInChI=1S/C16H22N2S/c1-3-17-15(18-4-1)19-5-2-16-9-12-6-13(10-16)8-14(7-12)11-16/h1,3-4,12-14H,2,5-11H2
InChIKeyNZOADZBOYXYSBL-UHFFFAOYSA-N
XLogP4.18
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.43
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-adamantyl)ethylsulfanyl]pyrimidine?
The IUPAC name of 2-[2-(1-adamantyl)ethylsulfanyl]pyrimidine (CID 11437292) is 2-[2-(1-adamantyl)ethylsulfanyl]pyrimidine.
What is the SMILES notation for 2-[2-(1-adamantyl)ethylsulfanyl]pyrimidine?
The canonical SMILES for 2-[2-(1-adamantyl)ethylsulfanyl]pyrimidine is c1cnc(SCCC23CC4CC(CC(C4)C2)C3)nc1.
What is the InChIKey of 2-[2-(1-adamantyl)ethylsulfanyl]pyrimidine?
The InChIKey is NZOADZBOYXYSBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2S/c1-3-17-15(18-4-1)19-5-2-16-9-12-6-13(10-16)8-14(7-12)11-16/h1,3-4,12-14H,2,5-11H2.
What are the key properties of 2-[2-(1-adamantyl)ethylsulfanyl]pyrimidine?
2-[2-(1-adamantyl)ethylsulfanyl]pyrimidine has a molecular weight of 274.43 g/mol, XLogP of 4.18, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1-adamantyl)ethylsulfanyl]pyrimidine is sourced from PubChem (CID 11437292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).