8-(2-methoxyethyl)-3-pyrimidin-2-yl-3,8-diazabicyclo[3.2.1]octane;2,2,2-trifluoroacetic acid

C15H21F3N4O3 — CID 155826756

IUPAC8-(2-methoxyethyl)-3-pyrimidin-2-yl-3,8-diazabicyclo[3.2.1]octane;2,2,2-trifluoroacetic acid
SMILESCOCCN1C2CCC1CN(c1ncccn1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C13H20N4O.C2HF3O2/c1-18-8-7-17-11-3-4-12(17)10-16(9-11)13-14-5-2-6-15-13;3-2(4,5)1(6)7/h2,5-6,11-12H,3-4,7-10H2,1H3;(H,6,7)
InChIKeyPDHXOSNKBQFTRQ-UHFFFAOYSA-N
MW362.35 g/mol
LogP1.41
Rot. Bonds4

About 8-(2-methoxyethyl)-3-pyrimidin-2-yl-3,8-diazabicyclo[3.2.1]octane;2,2,2-trifluoroacetic acid

8-(2-methoxyethyl)-3-pyrimidin-2-yl-3,8-diazabicyclo[3.2.1]octane;2,2,2-trifluoroacetic acid (PubChem CID 155826756) has the molecular formula C15H21F3N4O3 and a molecular weight of 362.35 g/mol. Its IUPAC name is 8-(2-methoxyethyl)-3-pyrimidin-2-yl-3,8-diazabicyclo[3.2.1]octane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name8-(2-methoxyethyl)-3-pyrimidin-2-yl-3,8-diazabicyclo[3.2.1]octane;2,2,2-trifluoroacetic acid
PubChem CID155826756
Molecular FormulaC15H21F3N4O3
Molecular Weight362.35 g/mol
Exact Mass362.16
IUPAC Name8-(2-methoxyethyl)-3-pyrimidin-2-yl-3,8-diazabicyclo[3.2.1]octane;2,2,2-trifluoroacetic acid
SMILESCOCCN1C2CCC1CN(c1ncccn1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C13H20N4O.C2HF3O2/c1-18-8-7-17-11-3-4-12(17)10-16(9-11)13-14-5-2-6-15-13;3-2(4,5)1(6)7/h2,5-6,11-12H,3-4,7-10H2,1H3;(H,6,7)
InChIKeyPDHXOSNKBQFTRQ-UHFFFAOYSA-N
XLogP1.41
TPSA78.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.35
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-(2-methoxyethyl)-3-pyrimidin-2-yl-3,8-diazabicyclo[3.2.1]octane;2,2,2-trifluoroacetic acid?
The IUPAC name of 8-(2-methoxyethyl)-3-pyrimidin-2-yl-3,8-diazabicyclo[3.2.1]octane;2,2,2-trifluoroacetic acid (CID 155826756) is 8-(2-methoxyethyl)-3-pyrimidin-2-yl-3,8-diazabicyclo[3.2.1]octane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 8-(2-methoxyethyl)-3-pyrimidin-2-yl-3,8-diazabicyclo[3.2.1]octane;2,2,2-trifluoroacetic acid?
The canonical SMILES for 8-(2-methoxyethyl)-3-pyrimidin-2-yl-3,8-diazabicyclo[3.2.1]octane;2,2,2-trifluoroacetic acid is COCCN1C2CCC1CN(c1ncccn1)C2.O=C(O)C(F)(F)F.
What is the InChIKey of 8-(2-methoxyethyl)-3-pyrimidin-2-yl-3,8-diazabicyclo[3.2.1]octane;2,2,2-trifluoroacetic acid?
The InChIKey is PDHXOSNKBQFTRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O.C2HF3O2/c1-18-8-7-17-11-3-4-12(17)10-16(9-11)13-14-5-2-6-15-13;3-2(4,5)1(6)7/h2,5-6,11-12H,3-4,7-10H2,1H3;(H,6,7).
What are the key properties of 8-(2-methoxyethyl)-3-pyrimidin-2-yl-3,8-diazabicyclo[3.2.1]octane;2,2,2-trifluoroacetic acid?
8-(2-methoxyethyl)-3-pyrimidin-2-yl-3,8-diazabicyclo[3.2.1]octane;2,2,2-trifluoroacetic acid has a molecular weight of 362.35 g/mol, XLogP of 1.41, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-methoxyethyl)-3-pyrimidin-2-yl-3,8-diazabicyclo[3.2.1]octane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155826756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).