2-(1-adamantylmethylsulfanyl)-4-methylpyrimidine

C16H22N2S — CID 11219564

IUPAC2-(1-adamantylmethylsulfanyl)-4-methylpyrimidine
SMILESCc1ccnc(SCC23CC4CC(CC(C4)C2)C3)n1
InChIInChI=1S/C16H22N2S/c1-11-2-3-17-15(18-11)19-10-16-7-12-4-13(8-16)6-14(5-12)9-16/h2-3,12-14H,4-10H2,1H3
InChIKeyIKVSZEFXKMFFHB-UHFFFAOYSA-N
MW274.43 g/mol
LogP4.09
Rot. Bonds3

About 2-(1-adamantylmethylsulfanyl)-4-methylpyrimidine

2-(1-adamantylmethylsulfanyl)-4-methylpyrimidine (PubChem CID 11219564) has the molecular formula C16H22N2S and a molecular weight of 274.43 g/mol. Its IUPAC name is 2-(1-adamantylmethylsulfanyl)-4-methylpyrimidine.

Molecular Properties

Compound Name2-(1-adamantylmethylsulfanyl)-4-methylpyrimidine
PubChem CID11219564
Molecular FormulaC16H22N2S
Molecular Weight274.43 g/mol
Exact Mass274.15
IUPAC Name2-(1-adamantylmethylsulfanyl)-4-methylpyrimidine
SMILESCc1ccnc(SCC23CC4CC(CC(C4)C2)C3)n1
InChIInChI=1S/C16H22N2S/c1-11-2-3-17-15(18-11)19-10-16-7-12-4-13(8-16)6-14(5-12)9-16/h2-3,12-14H,4-10H2,1H3
InChIKeyIKVSZEFXKMFFHB-UHFFFAOYSA-N
XLogP4.09
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.43
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantylmethylsulfanyl)-4-methylpyrimidine?
The IUPAC name of 2-(1-adamantylmethylsulfanyl)-4-methylpyrimidine (CID 11219564) is 2-(1-adamantylmethylsulfanyl)-4-methylpyrimidine.
What is the SMILES notation for 2-(1-adamantylmethylsulfanyl)-4-methylpyrimidine?
The canonical SMILES for 2-(1-adamantylmethylsulfanyl)-4-methylpyrimidine is Cc1ccnc(SCC23CC4CC(CC(C4)C2)C3)n1.
What is the InChIKey of 2-(1-adamantylmethylsulfanyl)-4-methylpyrimidine?
The InChIKey is IKVSZEFXKMFFHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2S/c1-11-2-3-17-15(18-11)19-10-16-7-12-4-13(8-16)6-14(5-12)9-16/h2-3,12-14H,4-10H2,1H3.
What are the key properties of 2-(1-adamantylmethylsulfanyl)-4-methylpyrimidine?
2-(1-adamantylmethylsulfanyl)-4-methylpyrimidine has a molecular weight of 274.43 g/mol, XLogP of 4.09, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantylmethylsulfanyl)-4-methylpyrimidine is sourced from PubChem (CID 11219564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).