2-(1-adamantyl)-4-methyl-6-(trifluoromethyl)pyrimidine

C16H19F3N2 — CID 22950922

IUPAC2-(1-adamantyl)-4-methyl-6-(trifluoromethyl)pyrimidine
SMILESCc1cc(C(F)(F)F)nc(C23CC4CC(CC(C4)C2)C3)n1
InChIInChI=1S/C16H19F3N2/c1-9-2-13(16(17,18)19)21-14(20-9)15-6-10-3-11(7-15)5-12(4-10)8-15/h2,10-12H,3-8H2,1H3
InChIKeyBWBRURUQJSEWDM-UHFFFAOYSA-N
MW296.34 g/mol
LogP4.27
Rot. Bonds1

About 2-(1-adamantyl)-4-methyl-6-(trifluoromethyl)pyrimidine

2-(1-adamantyl)-4-methyl-6-(trifluoromethyl)pyrimidine (PubChem CID 22950922) has the molecular formula C16H19F3N2 and a molecular weight of 296.34 g/mol. Its IUPAC name is 2-(1-adamantyl)-4-methyl-6-(trifluoromethyl)pyrimidine.

Molecular Properties

Compound Name2-(1-adamantyl)-4-methyl-6-(trifluoromethyl)pyrimidine
PubChem CID22950922
Molecular FormulaC16H19F3N2
Molecular Weight296.34 g/mol
Exact Mass296.15
IUPAC Name2-(1-adamantyl)-4-methyl-6-(trifluoromethyl)pyrimidine
SMILESCc1cc(C(F)(F)F)nc(C23CC4CC(CC(C4)C2)C3)n1
InChIInChI=1S/C16H19F3N2/c1-9-2-13(16(17,18)19)21-14(20-9)15-6-10-3-11(7-15)5-12(4-10)8-15/h2,10-12H,3-8H2,1H3
InChIKeyBWBRURUQJSEWDM-UHFFFAOYSA-N
XLogP4.27
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.34
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)-4-methyl-6-(trifluoromethyl)pyrimidine?
The IUPAC name of 2-(1-adamantyl)-4-methyl-6-(trifluoromethyl)pyrimidine (CID 22950922) is 2-(1-adamantyl)-4-methyl-6-(trifluoromethyl)pyrimidine.
What is the SMILES notation for 2-(1-adamantyl)-4-methyl-6-(trifluoromethyl)pyrimidine?
The canonical SMILES for 2-(1-adamantyl)-4-methyl-6-(trifluoromethyl)pyrimidine is Cc1cc(C(F)(F)F)nc(C23CC4CC(CC(C4)C2)C3)n1.
What is the InChIKey of 2-(1-adamantyl)-4-methyl-6-(trifluoromethyl)pyrimidine?
The InChIKey is BWBRURUQJSEWDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F3N2/c1-9-2-13(16(17,18)19)21-14(20-9)15-6-10-3-11(7-15)5-12(4-10)8-15/h2,10-12H,3-8H2,1H3.
What are the key properties of 2-(1-adamantyl)-4-methyl-6-(trifluoromethyl)pyrimidine?
2-(1-adamantyl)-4-methyl-6-(trifluoromethyl)pyrimidine has a molecular weight of 296.34 g/mol, XLogP of 4.27, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)-4-methyl-6-(trifluoromethyl)pyrimidine is sourced from PubChem (CID 22950922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).