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

C19H22N4O3 — CID 123166024

IUPAC8-[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
SMILESCOCC(C)Oc1ccc2c(c1)C(c1cc(N3CC(OC)C3)ncn1)=N2
InChIInChI=1S/C19H22N4O3/c1-12(10-24-2)26-13-4-5-16-15(6-13)19(22-16)17-7-18(21-11-20-17)23-8-14(9-23)25-3/h4-7,11-12,14H,8-10H2,1-3H3
InChIKeyYZLAJUSBAHMDRY-UHFFFAOYSA-N
MW354.41 g/mol
LogP2.21
Rot. Bonds7

About 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

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 (PubChem CID 123166024) has the molecular formula C19H22N4O3 and a molecular weight of 354.41 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name8-[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
PubChem CID123166024
Molecular FormulaC19H22N4O3
Molecular Weight354.41 g/mol
Exact Mass354.17
IUPAC Name8-[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
SMILESCOCC(C)Oc1ccc2c(c1)C(c1cc(N3CC(OC)C3)ncn1)=N2
InChIInChI=1S/C19H22N4O3/c1-12(10-24-2)26-13-4-5-16-15(6-13)19(22-16)17-7-18(21-11-20-17)23-8-14(9-23)25-3/h4-7,11-12,14H,8-10H2,1-3H3
InChIKeyYZLAJUSBAHMDRY-UHFFFAOYSA-N
XLogP2.21
TPSA69.07 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

8-[6-(3-methoxypyrrolidin-1-yl)pyrimidin-4-yl]-3-propan-2-yloxy-7-azabicyclo[4.2.0]octa-1(6),2,4,7-tetraene
CID 123289473
4-[6-[3-(1-methoxypropan-2-yloxy)-7-azabicyclo[4.2.0]octa-1(6),2,4,7-tetraen-8-yl]pyrimidin-4-yl]-1-methylpiperazin-2-one
CID 123557482
(2S,6R)-4-[6-[5-(1-methoxypropan-2-yloxy)-1H-indazol-3-yl]pyrimidin-4-yl]-2,6-dimethylmorpholine
CID 90400140
N-propan-2-yl-2-[4-[6-(3-propan-2-yloxy-7-azabicyclo[4.2.0]octa-1(6),2,4,7-tetraen-8-yl)pyrimidin-4-yl]piperazin-1-yl]acetamide
CID 123166073
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
1-[6-[5-(1-methoxypropan-2-yloxy)-1H-indazol-3-yl]pyrimidin-4-yl]pyrrolidin-3-ol
CID 123220019
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
8-[2-(3-methoxypiperidin-1-yl)-4-pyridinyl]-3-propan-2-yloxy-7-azabicyclo[4.2.0]octa-1(6),2,4,7-tetraene
CID 123724651
(3R)-4-[6-[6-[(2S)-1-methoxypropan-2-yl]oxy-3H-isoindol-1-yl]pyrimidin-4-yl]-3-methylmorpholine
CID 159666333
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
8-[6-[4-(1-cyclobutylethyl)piperazin-1-yl]pyrimidin-4-yl]-3-(1-methylcyclopropyl)oxy-7-azabicyclo[4.2.0]octa-1(6),2,4,7-tetraene
CID 123930604

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COCC(C)Oc1ccc2c(c1)C(c1cc(N3CC(OC)C3)ncn1)=N2.
What is the InChIKey of 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?
The InChIKey is YZLAJUSBAHMDRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O3/c1-12(10-24-2)26-13-4-5-16-15(6-13)19(22-16)17-7-18(21-11-20-17)23-8-14(9-23)25-3/h4-7,11-12,14H,8-10H2,1-3H3.
What are the key properties of 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?
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 has a molecular weight of 354.41 g/mol, XLogP of 2.21, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 123166024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).