4-[3-(2-ethyl-5-fluorophenyl)-2-azabicyclo[3.2.2]nonan-2-yl]-6-methylpyrimidin-2-amine

C21H27FN4 — CID 167006574

IUPAC4-[3-(2-ethyl-5-fluorophenyl)-2-azabicyclo[3.2.2]nonan-2-yl]-6-methylpyrimidin-2-amine
SMILESCCc1ccc(F)cc1C1CC2CCC(CC2)N1c1cc(C)nc(N)n1
InChIInChI=1S/C21H27FN4/c1-3-15-6-7-16(22)12-18(15)19-11-14-4-8-17(9-5-14)26(19)20-10-13(2)24-21(23)25-20/h6-7,10,12,14,17,19H,3-5,8-9,11H2,1-2H3,(H2,23,24,25)
InChIKeyKCTCGJJMYAAZSP-UHFFFAOYSA-N
MW354.47 g/mol
LogP4.58
Rot. Bonds3

About 4-[3-(2-ethyl-5-fluorophenyl)-2-azabicyclo[3.2.2]nonan-2-yl]-6-methylpyrimidin-2-amine

4-[3-(2-ethyl-5-fluorophenyl)-2-azabicyclo[3.2.2]nonan-2-yl]-6-methylpyrimidin-2-amine (PubChem CID 167006574) has the molecular formula C21H27FN4 and a molecular weight of 354.47 g/mol. Its IUPAC name is 4-[3-(2-ethyl-5-fluorophenyl)-2-azabicyclo[3.2.2]nonan-2-yl]-6-methylpyrimidin-2-amine.

Molecular Properties

Compound Name4-[3-(2-ethyl-5-fluorophenyl)-2-azabicyclo[3.2.2]nonan-2-yl]-6-methylpyrimidin-2-amine
PubChem CID167006574
Molecular FormulaC21H27FN4
Molecular Weight354.47 g/mol
Exact Mass354.22
IUPAC Name4-[3-(2-ethyl-5-fluorophenyl)-2-azabicyclo[3.2.2]nonan-2-yl]-6-methylpyrimidin-2-amine
SMILESCCc1ccc(F)cc1C1CC2CCC(CC2)N1c1cc(C)nc(N)n1
InChIInChI=1S/C21H27FN4/c1-3-15-6-7-16(22)12-18(15)19-11-14-4-8-17(9-5-14)26(19)20-10-13(2)24-21(23)25-20/h6-7,10,12,14,17,19H,3-5,8-9,11H2,1-2H3,(H2,23,24,25)
InChIKeyKCTCGJJMYAAZSP-UHFFFAOYSA-N
XLogP4.58
TPSA55.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.47
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-ethyl-5-fluorophenyl)-2-azabicyclo[3.2.2]nonan-2-yl]-6-methylpyrimidin-2-amine?
The IUPAC name of 4-[3-(2-ethyl-5-fluorophenyl)-2-azabicyclo[3.2.2]nonan-2-yl]-6-methylpyrimidin-2-amine (CID 167006574) is 4-[3-(2-ethyl-5-fluorophenyl)-2-azabicyclo[3.2.2]nonan-2-yl]-6-methylpyrimidin-2-amine.
What is the SMILES notation for 4-[3-(2-ethyl-5-fluorophenyl)-2-azabicyclo[3.2.2]nonan-2-yl]-6-methylpyrimidin-2-amine?
The canonical SMILES for 4-[3-(2-ethyl-5-fluorophenyl)-2-azabicyclo[3.2.2]nonan-2-yl]-6-methylpyrimidin-2-amine is CCc1ccc(F)cc1C1CC2CCC(CC2)N1c1cc(C)nc(N)n1.
What is the InChIKey of 4-[3-(2-ethyl-5-fluorophenyl)-2-azabicyclo[3.2.2]nonan-2-yl]-6-methylpyrimidin-2-amine?
The InChIKey is KCTCGJJMYAAZSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN4/c1-3-15-6-7-16(22)12-18(15)19-11-14-4-8-17(9-5-14)26(19)20-10-13(2)24-21(23)25-20/h6-7,10,12,14,17,19H,3-5,8-9,11H2,1-2H3,(H2,23,24,25).
What are the key properties of 4-[3-(2-ethyl-5-fluorophenyl)-2-azabicyclo[3.2.2]nonan-2-yl]-6-methylpyrimidin-2-amine?
4-[3-(2-ethyl-5-fluorophenyl)-2-azabicyclo[3.2.2]nonan-2-yl]-6-methylpyrimidin-2-amine has a molecular weight of 354.47 g/mol, XLogP of 4.58, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-ethyl-5-fluorophenyl)-2-azabicyclo[3.2.2]nonan-2-yl]-6-methylpyrimidin-2-amine is sourced from PubChem (CID 167006574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).