8-[2-(5-fluoropyrimidin-2-yl)ethyl]-3-methyl-3,8-diazabicyclo[3.2.1]octane

C13H19FN4 — CID 123423895

IUPAC8-[2-(5-fluoropyrimidin-2-yl)ethyl]-3-methyl-3,8-diazabicyclo[3.2.1]octane
SMILESCN1CC2CCC(C1)N2CCc1ncc(F)cn1
InChIInChI=1S/C13H19FN4/c1-17-8-11-2-3-12(9-17)18(11)5-4-13-15-6-10(14)7-16-13/h6-7,11-12H,2-5,8-9H2,1H3
InChIKeyMMGSDYMBPIYHLS-UHFFFAOYSA-N
MW250.32 g/mol
LogP0.94
Rot. Bonds3

About 8-[2-(5-fluoropyrimidin-2-yl)ethyl]-3-methyl-3,8-diazabicyclo[3.2.1]octane

8-[2-(5-fluoropyrimidin-2-yl)ethyl]-3-methyl-3,8-diazabicyclo[3.2.1]octane (PubChem CID 123423895) has the molecular formula C13H19FN4 and a molecular weight of 250.32 g/mol. Its IUPAC name is 8-[2-(5-fluoropyrimidin-2-yl)ethyl]-3-methyl-3,8-diazabicyclo[3.2.1]octane.

Molecular Properties

Compound Name8-[2-(5-fluoropyrimidin-2-yl)ethyl]-3-methyl-3,8-diazabicyclo[3.2.1]octane
PubChem CID123423895
Molecular FormulaC13H19FN4
Molecular Weight250.32 g/mol
Exact Mass250.16
IUPAC Name8-[2-(5-fluoropyrimidin-2-yl)ethyl]-3-methyl-3,8-diazabicyclo[3.2.1]octane
SMILESCN1CC2CCC(C1)N2CCc1ncc(F)cn1
InChIInChI=1S/C13H19FN4/c1-17-8-11-2-3-12(9-17)18(11)5-4-13-15-6-10(14)7-16-13/h6-7,11-12H,2-5,8-9H2,1H3
InChIKeyMMGSDYMBPIYHLS-UHFFFAOYSA-N
XLogP0.94
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.32
LogP ≤ 50.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2-ethylpyrimidin-5-yl)methyl]-N-methyl-1-propan-2-ylpiperidin-4-amine
CID 51594519
1-[(2S,3aR,7aS)-5-(5-fluoropyrimidin-2-yl)-1-propan-2-yl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-2-yl]-N,N-dimethylmethanamine
CID 97460080
1-[(2S,3aR,7aS)-5-(5-fluoropyrimidin-2-yl)-1-methyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-2-yl]-N,N-dimethylmethanamine
CID 98777341
3-(5-Bromopyrimidin-2-yl)-8-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octane
CID 134787412
8-(2,2,2-Trifluoroethyl)-3-[5-(trifluoromethyl)pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octane
CID 134790071
3-Pyrimidin-5-yl-8-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octane
CID 134790425
(8aS)-2-[(2-propan-2-ylpyrimidin-5-yl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 124751267
N-{1-[5-fluoro-4-(methylamino)pyrimidin-2-yl]piperidin-4-yl}-N,N',N'-trimethylethane-1,2-diamine
CID 132421179
1-[(2S)-5-(5-fluoropyrimidin-2-yl)-1-methyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-2-yl]-N,N-dimethylmethanamine
CID 134689468
1-[(2S)-5-(5-fluoropyrimidin-2-yl)-1-propan-2-yl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-2-yl]-N,N-dimethylmethanamine
CID 134690425
N-methyl-2-[(2S)-2-methylpiperidin-1-yl]-N-(pyrimidin-5-ylmethyl)ethanamine
CID 164635586
1-[(2R)-1-ethylpiperidin-2-yl]-N-[(2-methylpyrimidin-5-yl)methyl]methanamine
CID 164636442

Frequently Asked Questions

What is the IUPAC name of 8-[2-(5-fluoropyrimidin-2-yl)ethyl]-3-methyl-3,8-diazabicyclo[3.2.1]octane?
The IUPAC name of 8-[2-(5-fluoropyrimidin-2-yl)ethyl]-3-methyl-3,8-diazabicyclo[3.2.1]octane (CID 123423895) is 8-[2-(5-fluoropyrimidin-2-yl)ethyl]-3-methyl-3,8-diazabicyclo[3.2.1]octane.
What is the SMILES notation for 8-[2-(5-fluoropyrimidin-2-yl)ethyl]-3-methyl-3,8-diazabicyclo[3.2.1]octane?
The canonical SMILES for 8-[2-(5-fluoropyrimidin-2-yl)ethyl]-3-methyl-3,8-diazabicyclo[3.2.1]octane is CN1CC2CCC(C1)N2CCc1ncc(F)cn1.
What is the InChIKey of 8-[2-(5-fluoropyrimidin-2-yl)ethyl]-3-methyl-3,8-diazabicyclo[3.2.1]octane?
The InChIKey is MMGSDYMBPIYHLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19FN4/c1-17-8-11-2-3-12(9-17)18(11)5-4-13-15-6-10(14)7-16-13/h6-7,11-12H,2-5,8-9H2,1H3.
What are the key properties of 8-[2-(5-fluoropyrimidin-2-yl)ethyl]-3-methyl-3,8-diazabicyclo[3.2.1]octane?
8-[2-(5-fluoropyrimidin-2-yl)ethyl]-3-methyl-3,8-diazabicyclo[3.2.1]octane has a molecular weight of 250.32 g/mol, XLogP of 0.94, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-(5-fluoropyrimidin-2-yl)ethyl]-3-methyl-3,8-diazabicyclo[3.2.1]octane is sourced from PubChem (CID 123423895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).