4-[4-(3,6-dihydro-2H-pyran-4-yl)-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl]aniline

C20H23N5O2 — CID 67022062

IUPAC4-[4-(3,6-dihydro-2H-pyran-4-yl)-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl]aniline
SMILESNc1ccc(-c2nc(C3=CCOCC3)nc(N3C4CCC3COC4)n2)cc1
InChIInChI=1S/C20H23N5O2/c21-15-3-1-13(2-4-15)18-22-19(14-7-9-26-10-8-14)24-20(23-18)25-16-5-6-17(25)12-27-11-16/h1-4,7,16-17H,5-6,8-12,21H2
InChIKeyVDLPCSJOVGODHR-UHFFFAOYSA-N
MW365.44 g/mol
LogP2.29
Rot. Bonds3

About 4-[4-(3,6-dihydro-2H-pyran-4-yl)-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl]aniline

4-[4-(3,6-dihydro-2H-pyran-4-yl)-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl]aniline (PubChem CID 67022062) has the molecular formula C20H23N5O2 and a molecular weight of 365.44 g/mol. Its IUPAC name is 4-[4-(3,6-dihydro-2H-pyran-4-yl)-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl]aniline.

Molecular Properties

Compound Name4-[4-(3,6-dihydro-2H-pyran-4-yl)-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl]aniline
PubChem CID67022062
Molecular FormulaC20H23N5O2
Molecular Weight365.44 g/mol
Exact Mass365.19
IUPAC Name4-[4-(3,6-dihydro-2H-pyran-4-yl)-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl]aniline
SMILESNc1ccc(-c2nc(C3=CCOCC3)nc(N3C4CCC3COC4)n2)cc1
InChIInChI=1S/C20H23N5O2/c21-15-3-1-13(2-4-15)18-22-19(14-7-9-26-10-8-14)24-20(23-18)25-16-5-6-17(25)12-27-11-16/h1-4,7,16-17H,5-6,8-12,21H2
InChIKeyVDLPCSJOVGODHR-UHFFFAOYSA-N
XLogP2.29
TPSA86.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.44
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(3,6-dihydro-2H-pyran-4-yl)-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl]aniline?
The IUPAC name of 4-[4-(3,6-dihydro-2H-pyran-4-yl)-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl]aniline (CID 67022062) is 4-[4-(3,6-dihydro-2H-pyran-4-yl)-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl]aniline.
What is the SMILES notation for 4-[4-(3,6-dihydro-2H-pyran-4-yl)-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl]aniline?
The canonical SMILES for 4-[4-(3,6-dihydro-2H-pyran-4-yl)-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl]aniline is Nc1ccc(-c2nc(C3=CCOCC3)nc(N3C4CCC3COC4)n2)cc1.
What is the InChIKey of 4-[4-(3,6-dihydro-2H-pyran-4-yl)-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl]aniline?
The InChIKey is VDLPCSJOVGODHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O2/c21-15-3-1-13(2-4-15)18-22-19(14-7-9-26-10-8-14)24-20(23-18)25-16-5-6-17(25)12-27-11-16/h1-4,7,16-17H,5-6,8-12,21H2.
What are the key properties of 4-[4-(3,6-dihydro-2H-pyran-4-yl)-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl]aniline?
4-[4-(3,6-dihydro-2H-pyran-4-yl)-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl]aniline has a molecular weight of 365.44 g/mol, XLogP of 2.29, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3,6-dihydro-2H-pyran-4-yl)-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl]aniline is sourced from PubChem (CID 67022062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).