propyl 3-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate

C22H28N4O4 — CID 58414734

IUPACpropyl 3-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCCCOC(=O)N1C2CCC1CC(Oc1ncnc(Oc3cccnc3C)c1C)C2
InChIInChI=1S/C22H28N4O4/c1-4-10-28-22(27)26-16-7-8-17(26)12-18(11-16)29-20-14(2)21(25-13-24-20)30-19-6-5-9-23-15(19)3/h5-6,9,13,16-18H,4,7-8,10-12H2,1-3H3
InChIKeyJIILVLVSSGPYBW-UHFFFAOYSA-N
MW412.49 g/mol
LogP4.20
Rot. Bonds6

About propyl 3-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate

propyl 3-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 58414734) has the molecular formula C22H28N4O4 and a molecular weight of 412.49 g/mol. Its IUPAC name is propyl 3-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Namepropyl 3-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID58414734
Molecular FormulaC22H28N4O4
Molecular Weight412.49 g/mol
Exact Mass412.21
IUPAC Namepropyl 3-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCCCOC(=O)N1C2CCC1CC(Oc1ncnc(Oc3cccnc3C)c1C)C2
InChIInChI=1S/C22H28N4O4/c1-4-10-28-22(27)26-16-7-8-17(26)12-18(11-16)29-20-14(2)21(25-13-24-20)30-19-6-5-9-23-15(19)3/h5-6,9,13,16-18H,4,7-8,10-12H2,1-3H3
InChIKeyJIILVLVSSGPYBW-UHFFFAOYSA-N
XLogP4.20
TPSA86.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze propyl 3-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

dicyclopropylmethyl 3-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 58414747
propyl 4-[4-[(2-methyl-3-pyridinyl)oxy]pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate
CID 44622021
8-cyclopropylsulfonyl-3-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]oct-6-ene
CID 58415079
tert-butyl 3-[6-[[2-(3-chlorophenyl)-3-pyridinyl]oxy]-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 58414752
tert-butyl 2-hydroxy-7-azabicyclo[2.2.1]heptane-7-carboxylate;bis(tert-butyl 2-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxy-7-azabicyclo[2.2.1]heptane-7-carboxylate);4-chloro-5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidine
CID 157104411
2,2-dimethylpropyl 3-[6-(4-cyclopropylsulfonyl-2-fluorophenoxy)-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 58415030
(1S,5S)-8-cyclopropylsulfonyl-3-[5-methyl-6-[[2-(trifluoromethyl)-3-pyridinyl]oxy]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane
CID 54581627
2-methylpropyl 3-pyridin-2-yloxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 121195558
2-chloro-1-[3-[(3-methyl-2-pyridinyl)oxy]-8-azabicyclo[3.2.1]octan-8-yl]ethanone
CID 146404964
3-[(3-ethyl-2-pyridinyl)oxy]-8-azabicyclo[3.2.1]octane-8-carboxylic acid
CID 70654436
tert-butyl 3-[6-(4-cyclopropylsulfonyl-2-fluorophenoxy)-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 58414647
8-cyclopropylsulfonyl-3-[6-(1-hydroxy-2-methylpyridin-1-ium-3-yl)oxy-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane
CID 58414551

Frequently Asked Questions

What is the IUPAC name of propyl 3-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of propyl 3-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 58414734) is propyl 3-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for propyl 3-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for propyl 3-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate is CCCOC(=O)N1C2CCC1CC(Oc1ncnc(Oc3cccnc3C)c1C)C2.
What is the InChIKey of propyl 3-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is JIILVLVSSGPYBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O4/c1-4-10-28-22(27)26-16-7-8-17(26)12-18(11-16)29-20-14(2)21(25-13-24-20)30-19-6-5-9-23-15(19)3/h5-6,9,13,16-18H,4,7-8,10-12H2,1-3H3.
What are the key properties of propyl 3-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate?
propyl 3-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 412.49 g/mol, XLogP of 4.20, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 3-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 58414734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).