8-[2-(methylamino)-6-(trifluoromethyl)pyrimidin-4-yl]-8-azabicyclo[3.2.1]octan-3-ol

C13H17F3N4O — CID 114565103

IUPAC8-[2-(methylamino)-6-(trifluoromethyl)pyrimidin-4-yl]-8-azabicyclo[3.2.1]octan-3-ol
SMILESCNc1nc(N2C3CCC2CC(O)C3)cc(C(F)(F)F)n1
InChIInChI=1S/C13H17F3N4O/c1-17-12-18-10(13(14,15)16)6-11(19-12)20-7-2-3-8(20)5-9(21)4-7/h6-9,21H,2-5H2,1H3,(H,17,18,19)
InChIKeyTZSBDENLXMQPMA-UHFFFAOYSA-N
MW302.30 g/mol
LogP2.03
Rot. Bonds2

About 8-[2-(methylamino)-6-(trifluoromethyl)pyrimidin-4-yl]-8-azabicyclo[3.2.1]octan-3-ol

8-[2-(methylamino)-6-(trifluoromethyl)pyrimidin-4-yl]-8-azabicyclo[3.2.1]octan-3-ol (PubChem CID 114565103) has the molecular formula C13H17F3N4O and a molecular weight of 302.30 g/mol. Its IUPAC name is 8-[2-(methylamino)-6-(trifluoromethyl)pyrimidin-4-yl]-8-azabicyclo[3.2.1]octan-3-ol.

Molecular Properties

Compound Name8-[2-(methylamino)-6-(trifluoromethyl)pyrimidin-4-yl]-8-azabicyclo[3.2.1]octan-3-ol
PubChem CID114565103
Molecular FormulaC13H17F3N4O
Molecular Weight302.30 g/mol
Exact Mass302.14
IUPAC Name8-[2-(methylamino)-6-(trifluoromethyl)pyrimidin-4-yl]-8-azabicyclo[3.2.1]octan-3-ol
SMILESCNc1nc(N2C3CCC2CC(O)C3)cc(C(F)(F)F)n1
InChIInChI=1S/C13H17F3N4O/c1-17-12-18-10(13(14,15)16)6-11(19-12)20-7-2-3-8(20)5-9(21)4-7/h6-9,21H,2-5H2,1H3,(H,17,18,19)
InChIKeyTZSBDENLXMQPMA-UHFFFAOYSA-N
XLogP2.03
TPSA61.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.30
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-[2-(methylamino)-6-(trifluoromethyl)pyrimidin-4-yl]-8-azabicyclo[3.2.1]octan-3-ol?
The IUPAC name of 8-[2-(methylamino)-6-(trifluoromethyl)pyrimidin-4-yl]-8-azabicyclo[3.2.1]octan-3-ol (CID 114565103) is 8-[2-(methylamino)-6-(trifluoromethyl)pyrimidin-4-yl]-8-azabicyclo[3.2.1]octan-3-ol.
What is the SMILES notation for 8-[2-(methylamino)-6-(trifluoromethyl)pyrimidin-4-yl]-8-azabicyclo[3.2.1]octan-3-ol?
The canonical SMILES for 8-[2-(methylamino)-6-(trifluoromethyl)pyrimidin-4-yl]-8-azabicyclo[3.2.1]octan-3-ol is CNc1nc(N2C3CCC2CC(O)C3)cc(C(F)(F)F)n1.
What is the InChIKey of 8-[2-(methylamino)-6-(trifluoromethyl)pyrimidin-4-yl]-8-azabicyclo[3.2.1]octan-3-ol?
The InChIKey is TZSBDENLXMQPMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N4O/c1-17-12-18-10(13(14,15)16)6-11(19-12)20-7-2-3-8(20)5-9(21)4-7/h6-9,21H,2-5H2,1H3,(H,17,18,19).
What are the key properties of 8-[2-(methylamino)-6-(trifluoromethyl)pyrimidin-4-yl]-8-azabicyclo[3.2.1]octan-3-ol?
8-[2-(methylamino)-6-(trifluoromethyl)pyrimidin-4-yl]-8-azabicyclo[3.2.1]octan-3-ol has a molecular weight of 302.30 g/mol, XLogP of 2.03, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-(methylamino)-6-(trifluoromethyl)pyrimidin-4-yl]-8-azabicyclo[3.2.1]octan-3-ol is sourced from PubChem (CID 114565103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).