4-N-(1-azabicyclo[2.2.2]octan-3-yl)-5-fluoro-2-N-methylpyrimidine-2,4-diamine

C12H18FN5 — CID 80777131

IUPAC4-N-(1-azabicyclo[2.2.2]octan-3-yl)-5-fluoro-2-N-methylpyrimidine-2,4-diamine
SMILESCNc1ncc(F)c(NC2CN3CCC2CC3)n1
InChIInChI=1S/C12H18FN5/c1-14-12-15-6-9(13)11(17-12)16-10-7-18-4-2-8(10)3-5-18/h6,8,10H,2-5,7H2,1H3,(H2,14,15,16,17)
InChIKeyOHVIDQNXRUXKEH-UHFFFAOYSA-N
MW251.31 g/mol
LogP1.16
Rot. Bonds3

About 4-N-(1-azabicyclo[2.2.2]octan-3-yl)-5-fluoro-2-N-methylpyrimidine-2,4-diamine

4-N-(1-azabicyclo[2.2.2]octan-3-yl)-5-fluoro-2-N-methylpyrimidine-2,4-diamine (PubChem CID 80777131) has the molecular formula C12H18FN5 and a molecular weight of 251.31 g/mol. Its IUPAC name is 4-N-(1-azabicyclo[2.2.2]octan-3-yl)-5-fluoro-2-N-methylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(1-azabicyclo[2.2.2]octan-3-yl)-5-fluoro-2-N-methylpyrimidine-2,4-diamine
PubChem CID80777131
Molecular FormulaC12H18FN5
Molecular Weight251.31 g/mol
Exact Mass251.15
IUPAC Name4-N-(1-azabicyclo[2.2.2]octan-3-yl)-5-fluoro-2-N-methylpyrimidine-2,4-diamine
SMILESCNc1ncc(F)c(NC2CN3CCC2CC3)n1
InChIInChI=1S/C12H18FN5/c1-14-12-15-6-9(13)11(17-12)16-10-7-18-4-2-8(10)3-5-18/h6,8,10H,2-5,7H2,1H3,(H2,14,15,16,17)
InChIKeyOHVIDQNXRUXKEH-UHFFFAOYSA-N
XLogP1.16
TPSA53.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.31
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-N-(1-azabicyclo[2.2.2]octan-3-yl)-5-fluoro-2-N-methylpyrimidine-2,4-diamine with MolForge

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Related Compounds

4-N-(2,3-dihydro-1H-inden-2-yl)-5-fluoro-2-N-methylpyrimidine-2,4-diamine
CID 107855407
5-fluoro-2-N-methyl-4-N-(4-propylcyclohexyl)pyrimidine-2,4-diamine
CID 80808231
3-N-(1-azabicyclo[2.2.2]octan-3-yl)pyrazine-2,3-diamine
CID 102983633
4-N-(1,3-dimethylpiperidin-4-yl)-2-N-ethyl-5-fluoropyrimidine-2,4-diamine
CID 114506457
4-N-(2-cyclopropylethyl)-5-fluoro-2-N-methylpyrimidine-2,4-diamine
CID 80847388
4-N-(2,3-dihydro-1-benzofuran-3-yl)-5-fluoro-2-N-methylpyrimidine-2,4-diamine
CID 80835746
5-fluoro-4-N-(4-fluorophenyl)-2-N-methylpyrimidine-2,4-diamine
CID 80761234
N-(1,4-dimethylimidazol-2-yl)-1-azabicyclo[2.2.2]octan-3-amine
CID 106559020
N-(5-fluoro-2-hydrazinylpyrimidin-4-yl)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-amine
CID 80904257
2-N-ethyl-5-fluoro-4-N-(2-methylcyclohexyl)pyrimidine-2,4-diamine
CID 80777660
4-N-(1-azabicyclo[2.2.2]octan-3-yl)-6-N,5-dimethyl-2-propylpyrimidine-4,6-diamine
CID 80981730
5-fluoro-2-N-methyl-4-N-[2-(4-methylcyclohexyl)ethyl]pyrimidine-2,4-diamine
CID 80835356

Frequently Asked Questions

What is the IUPAC name of 4-N-(1-azabicyclo[2.2.2]octan-3-yl)-5-fluoro-2-N-methylpyrimidine-2,4-diamine?
The IUPAC name of 4-N-(1-azabicyclo[2.2.2]octan-3-yl)-5-fluoro-2-N-methylpyrimidine-2,4-diamine (CID 80777131) is 4-N-(1-azabicyclo[2.2.2]octan-3-yl)-5-fluoro-2-N-methylpyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(1-azabicyclo[2.2.2]octan-3-yl)-5-fluoro-2-N-methylpyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(1-azabicyclo[2.2.2]octan-3-yl)-5-fluoro-2-N-methylpyrimidine-2,4-diamine is CNc1ncc(F)c(NC2CN3CCC2CC3)n1.
What is the InChIKey of 4-N-(1-azabicyclo[2.2.2]octan-3-yl)-5-fluoro-2-N-methylpyrimidine-2,4-diamine?
The InChIKey is OHVIDQNXRUXKEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18FN5/c1-14-12-15-6-9(13)11(17-12)16-10-7-18-4-2-8(10)3-5-18/h6,8,10H,2-5,7H2,1H3,(H2,14,15,16,17).
What are the key properties of 4-N-(1-azabicyclo[2.2.2]octan-3-yl)-5-fluoro-2-N-methylpyrimidine-2,4-diamine?
4-N-(1-azabicyclo[2.2.2]octan-3-yl)-5-fluoro-2-N-methylpyrimidine-2,4-diamine has a molecular weight of 251.31 g/mol, XLogP of 1.16, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(1-azabicyclo[2.2.2]octan-3-yl)-5-fluoro-2-N-methylpyrimidine-2,4-diamine is sourced from PubChem (CID 80777131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).