1-[8-[6-(2,6-dimethylmorpholin-4-yl)pyrimidin-4-yl]-7-azabicyclo[4.2.0]octa-1(6),2,4,7-tetraen-3-yl]-N-methylpropane-1,3-diimine

C21H24N6O — CID 123762470

IUPAC1-[8-[6-(2,6-dimethylmorpholin-4-yl)pyrimidin-4-yl]-7-azabicyclo[4.2.0]octa-1(6),2,4,7-tetraen-3-yl]-N-methylpropane-1,3-diimine
SMILES[H]/N=C/C/C(=N\C)c1ccc2c(c1)C(c1cc(N3CC(C)OC(C)C3)ncn1)=N2
InChIInChI=1S/C21H24N6O/c1-13-10-27(11-14(2)28-13)20-9-19(24-12-25-20)21-16-8-15(4-5-18(16)26-21)17(23-3)6-7-22/h4-5,7-9,12-14,22H,6,10-11H2,1-3H3/b22-7+,23-17+
InChIKeyOQSVQTIWUHYGBX-KEZNIOLFSA-N
MW376.46 g/mol
LogP3.03
Rot. Bonds5

About 1-[8-[6-(2,6-dimethylmorpholin-4-yl)pyrimidin-4-yl]-7-azabicyclo[4.2.0]octa-1(6),2,4,7-tetraen-3-yl]-N-methylpropane-1,3-diimine

1-[8-[6-(2,6-dimethylmorpholin-4-yl)pyrimidin-4-yl]-7-azabicyclo[4.2.0]octa-1(6),2,4,7-tetraen-3-yl]-N-methylpropane-1,3-diimine (PubChem CID 123762470) has the molecular formula C21H24N6O and a molecular weight of 376.46 g/mol. Its IUPAC name is 1-[8-[6-(2,6-dimethylmorpholin-4-yl)pyrimidin-4-yl]-7-azabicyclo[4.2.0]octa-1(6),2,4,7-tetraen-3-yl]-N-methylpropane-1,3-diimine.

Molecular Properties

Compound Name1-[8-[6-(2,6-dimethylmorpholin-4-yl)pyrimidin-4-yl]-7-azabicyclo[4.2.0]octa-1(6),2,4,7-tetraen-3-yl]-N-methylpropane-1,3-diimine
PubChem CID123762470
Molecular FormulaC21H24N6O
Molecular Weight376.46 g/mol
Exact Mass376.20
IUPAC Name1-[8-[6-(2,6-dimethylmorpholin-4-yl)pyrimidin-4-yl]-7-azabicyclo[4.2.0]octa-1(6),2,4,7-tetraen-3-yl]-N-methylpropane-1,3-diimine
SMILES[H]/N=C/C/C(=N\C)c1ccc2c(c1)C(c1cc(N3CC(C)OC(C)C3)ncn1)=N2
InChIInChI=1S/C21H24N6O/c1-13-10-27(11-14(2)28-13)20-9-19(24-12-25-20)21-16-8-15(4-5-18(16)26-21)17(23-3)6-7-22/h4-5,7-9,12-14,22H,6,10-11H2,1-3H3/b22-7+,23-17+
InChIKeyOQSVQTIWUHYGBX-KEZNIOLFSA-N
XLogP3.03
TPSA86.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 1-[8-[6-(2,6-dimethylmorpholin-4-yl)pyrimidin-4-yl]-7-azabicyclo[4.2.0]octa-1(6),2,4,7-tetraen-3-yl]-N-methylpropane-1,3-diimine 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

4-[6-[3-(1-ethylcyclopropyl)oxy-7-azabicyclo[4.2.0]octa-1(6),2,4,7-tetraen-8-yl]pyrimidin-4-yl]-2,6-dimethylmorpholine
CID 123572886
(2R,6S)-2,6-dimethyl-4-[6-[6-(1H-pyrazol-4-yl)-3H-isoindol-1-yl]pyrimidin-4-yl]morpholine
CID 158740441
(2R,6S)-4-[6-[6-(1-ethylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]-2,6-dimethylmorpholine
CID 147343969
(2R,6R)-2,6-dimethyl-4-(6-methylpyrimidin-4-yl)morpholine
CID 42270575
8-[6-(3-methoxyazetidin-1-yl)pyrimidin-4-yl]-3-(1-methoxypropan-2-yloxy)-7-azabicyclo[4.2.0]octa-1(6),2,4,7-tetraene
CID 123166024
3-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]pyrimidin-4-yl]cyclobutan-1-ol
CID 91770488
1-[6-[3-(1-methylcyclopropyl)oxy-7-azabicyclo[4.2.0]octa-1(6),2,4,7-tetraen-8-yl]pyrimidin-4-yl]pyrrolidin-3-ol
CID 123868852
(2S,6R)-2,6-dimethyl-4-[6-(6-propan-2-yloxy-3H-pyrrolo[3,4-c]pyridin-1-yl)pyrimidin-4-yl]morpholine
CID 158298103
(2S,6R)-2,6-dimethyl-4-[6-[6-(2-pyrrolidin-1-yl-1,3-thiazol-5-yl)-3H-isoindol-1-yl]pyrimidin-4-yl]morpholine
CID 159914109
2,6-dimethyl-4-[6-(trifluoromethyl)pyrimidin-4-yl]morpholine
CID 172900300
1-[6-[3-(1-ethylcyclopropyl)oxy-7-azabicyclo[4.2.0]octa-1(6),2,4,7-tetraen-8-yl]pyrimidin-4-yl]pyrrolidin-3-amine
CID 123799137
3-(1-methylcyclopropyl)oxy-8-[6-(3-methyl-4-propan-2-ylpiperazin-1-yl)pyrimidin-4-yl]-7-azabicyclo[4.2.0]octa-1(6),2,4,7-tetraene
CID 123401482

Frequently Asked Questions

What is the IUPAC name of 1-[8-[6-(2,6-dimethylmorpholin-4-yl)pyrimidin-4-yl]-7-azabicyclo[4.2.0]octa-1(6),2,4,7-tetraen-3-yl]-N-methylpropane-1,3-diimine?
The IUPAC name of 1-[8-[6-(2,6-dimethylmorpholin-4-yl)pyrimidin-4-yl]-7-azabicyclo[4.2.0]octa-1(6),2,4,7-tetraen-3-yl]-N-methylpropane-1,3-diimine (CID 123762470) is 1-[8-[6-(2,6-dimethylmorpholin-4-yl)pyrimidin-4-yl]-7-azabicyclo[4.2.0]octa-1(6),2,4,7-tetraen-3-yl]-N-methylpropane-1,3-diimine.
What is the SMILES notation for 1-[8-[6-(2,6-dimethylmorpholin-4-yl)pyrimidin-4-yl]-7-azabicyclo[4.2.0]octa-1(6),2,4,7-tetraen-3-yl]-N-methylpropane-1,3-diimine?
The canonical SMILES for 1-[8-[6-(2,6-dimethylmorpholin-4-yl)pyrimidin-4-yl]-7-azabicyclo[4.2.0]octa-1(6),2,4,7-tetraen-3-yl]-N-methylpropane-1,3-diimine is [H]/N=C/C/C(=N\C)c1ccc2c(c1)C(c1cc(N3CC(C)OC(C)C3)ncn1)=N2.
What is the InChIKey of 1-[8-[6-(2,6-dimethylmorpholin-4-yl)pyrimidin-4-yl]-7-azabicyclo[4.2.0]octa-1(6),2,4,7-tetraen-3-yl]-N-methylpropane-1,3-diimine?
The InChIKey is OQSVQTIWUHYGBX-KEZNIOLFSA-N. The full InChI is InChI=1S/C21H24N6O/c1-13-10-27(11-14(2)28-13)20-9-19(24-12-25-20)21-16-8-15(4-5-18(16)26-21)17(23-3)6-7-22/h4-5,7-9,12-14,22H,6,10-11H2,1-3H3/b22-7+,23-17+.
What are the key properties of 1-[8-[6-(2,6-dimethylmorpholin-4-yl)pyrimidin-4-yl]-7-azabicyclo[4.2.0]octa-1(6),2,4,7-tetraen-3-yl]-N-methylpropane-1,3-diimine?
1-[8-[6-(2,6-dimethylmorpholin-4-yl)pyrimidin-4-yl]-7-azabicyclo[4.2.0]octa-1(6),2,4,7-tetraen-3-yl]-N-methylpropane-1,3-diimine has a molecular weight of 376.46 g/mol, XLogP of 3.03, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[8-[6-(2,6-dimethylmorpholin-4-yl)pyrimidin-4-yl]-7-azabicyclo[4.2.0]octa-1(6),2,4,7-tetraen-3-yl]-N-methylpropane-1,3-diimine is sourced from PubChem (CID 123762470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).