3-[5-ethyl-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6-methylpyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane

C21H33N5O — CID 163222823

IUPAC3-[5-ethyl-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6-methylpyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane
SMILESCCc1c(C)nc(OCC23CCCN2CCC3)nc1N1CC2CCC(C1)N2
InChIInChI=1S/C21H33N5O/c1-3-18-15(2)22-20(27-14-21-8-4-10-26(21)11-5-9-21)24-19(18)25-12-16-6-7-17(13-25)23-16/h16-17,23H,3-14H2,1-2H3
InChIKeyZUAABSBOYWIJRZ-UHFFFAOYSA-N
MW371.53 g/mol
LogP2.30
Rot. Bonds5

About 3-[5-ethyl-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6-methylpyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane

3-[5-ethyl-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6-methylpyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane (PubChem CID 163222823) has the molecular formula C21H33N5O and a molecular weight of 371.53 g/mol. Its IUPAC name is 3-[5-ethyl-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6-methylpyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane.

Molecular Properties

Compound Name3-[5-ethyl-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6-methylpyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane
PubChem CID163222823
Molecular FormulaC21H33N5O
Molecular Weight371.53 g/mol
Exact Mass371.27
IUPAC Name3-[5-ethyl-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6-methylpyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane
SMILESCCc1c(C)nc(OCC23CCCN2CCC3)nc1N1CC2CCC(C1)N2
InChIInChI=1S/C21H33N5O/c1-3-18-15(2)22-20(27-14-21-8-4-10-26(21)11-5-9-21)24-19(18)25-12-16-6-7-17(13-25)23-16/h16-17,23H,3-14H2,1-2H3
InChIKeyZUAABSBOYWIJRZ-UHFFFAOYSA-N
XLogP2.30
TPSA53.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.53
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[5-ethyl-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6-methylpyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane 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

tert-butyl (1S,5R)-3-[2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 163222785
lithium;3-[5,6-di(ethyl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane;3,3-difluoro-2,7-dihydro-1H-inden-7-ide
CID 163222787
Lithium;1-chloro-2-(trifluoromethyl)benzene-3-ide;3-[5-ethyl-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6-methanidylpyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane
CID 163222822
tert-butyl (1S,5R)-3-[2-[[3-(fluoromethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 163223019
Tert-butyl 3-[2-[[3-(fluoromethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 163223387
tert-butyl (1S,5R)-3-[2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 163223433
(3R)-1-[2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol
CID 164799143
(4R,7S,8S,11E)-12-fluoro-15-[[(8S)-2-(fluoromethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-11,17-dimethyl-10-oxa-2,14,16,18-tetrazatetracyclo[11.3.1.14,7.02,8]octadeca-1(16),11,13(17),14-tetraene
CID 167294472
butyl 3-[2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 169751080
(1R,5S)-3-[2-[[3-(fluoromethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid
CID 169751082
tert-butyl (1S,5S)-3-[2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 169751145
(1R,5S)-3-[2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid
CID 169751223

Frequently Asked Questions

What is the IUPAC name of 3-[5-ethyl-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6-methylpyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane?
The IUPAC name of 3-[5-ethyl-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6-methylpyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane (CID 163222823) is 3-[5-ethyl-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6-methylpyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane.
What is the SMILES notation for 3-[5-ethyl-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6-methylpyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane?
The canonical SMILES for 3-[5-ethyl-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6-methylpyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane is CCc1c(C)nc(OCC23CCCN2CCC3)nc1N1CC2CCC(C1)N2.
What is the InChIKey of 3-[5-ethyl-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6-methylpyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane?
The InChIKey is ZUAABSBOYWIJRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N5O/c1-3-18-15(2)22-20(27-14-21-8-4-10-26(21)11-5-9-21)24-19(18)25-12-16-6-7-17(13-25)23-16/h16-17,23H,3-14H2,1-2H3.
What are the key properties of 3-[5-ethyl-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6-methylpyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane?
3-[5-ethyl-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6-methylpyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane has a molecular weight of 371.53 g/mol, XLogP of 2.30, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-ethyl-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6-methylpyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane is sourced from PubChem (CID 163222823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).