4-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yl]aniline

C19H22N4O2 — CID 68760923

IUPAC4-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yl]aniline
SMILESNc1ccc(-c2nc3c(c(N4C5CCC4COC5)n2)COCC3)cc1
InChIInChI=1S/C19H22N4O2/c20-13-3-1-12(2-4-13)18-21-17-7-8-24-11-16(17)19(22-18)23-14-5-6-15(23)10-25-9-14/h1-4,14-15H,5-11,20H2
InChIKeySJUAQEGPOKSKGA-UHFFFAOYSA-N
MW338.41 g/mol
LogP2.17
Rot. Bonds2

About 4-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yl]aniline

4-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yl]aniline (PubChem CID 68760923) has the molecular formula C19H22N4O2 and a molecular weight of 338.41 g/mol. Its IUPAC name is 4-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yl]aniline.

Molecular Properties

Compound Name4-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yl]aniline
PubChem CID68760923
Molecular FormulaC19H22N4O2
Molecular Weight338.41 g/mol
Exact Mass338.17
IUPAC Name4-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yl]aniline
SMILESNc1ccc(-c2nc3c(c(N4C5CCC4COC5)n2)COCC3)cc1
InChIInChI=1S/C19H22N4O2/c20-13-3-1-12(2-4-13)18-21-17-7-8-24-11-16(17)19(22-18)23-14-5-6-15(23)10-25-9-14/h1-4,14-15H,5-11,20H2
InChIKeySJUAQEGPOKSKGA-UHFFFAOYSA-N
XLogP2.17
TPSA73.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-oxa-8-azabicyclo[3.2.1]octan-8-yl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yl]aniline?
The IUPAC name of 4-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yl]aniline (CID 68760923) is 4-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yl]aniline.
What is the SMILES notation for 4-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yl]aniline?
The canonical SMILES for 4-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yl]aniline is Nc1ccc(-c2nc3c(c(N4C5CCC4COC5)n2)COCC3)cc1.
What is the InChIKey of 4-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yl]aniline?
The InChIKey is SJUAQEGPOKSKGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O2/c20-13-3-1-12(2-4-13)18-21-17-7-8-24-11-16(17)19(22-18)23-14-5-6-15(23)10-25-9-14/h1-4,14-15H,5-11,20H2.
What are the key properties of 4-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yl]aniline?
4-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yl]aniline has a molecular weight of 338.41 g/mol, XLogP of 2.17, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yl]aniline is sourced from PubChem (CID 68760923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).