4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)thieno[3,2-d]pyrimidin-2-yl]aniline

C18H18N4OS — CID 46227563

IUPAC4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)thieno[3,2-d]pyrimidin-2-yl]aniline
SMILESNc1ccc(-c2nc(N3CC4CCC(C3)O4)c3sccc3n2)cc1
InChIInChI=1S/C18H18N4OS/c19-12-3-1-11(2-4-12)17-20-15-7-8-24-16(15)18(21-17)22-9-13-5-6-14(10-22)23-13/h1-4,7-8,13-14H,5-6,9-10,19H2
InChIKeyUDLFOGHOIIYABT-UHFFFAOYSA-N
MW338.44 g/mol
LogP3.31
Rot. Bonds2

About 4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)thieno[3,2-d]pyrimidin-2-yl]aniline

4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)thieno[3,2-d]pyrimidin-2-yl]aniline (PubChem CID 46227563) has the molecular formula C18H18N4OS and a molecular weight of 338.44 g/mol. Its IUPAC name is 4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)thieno[3,2-d]pyrimidin-2-yl]aniline.

Molecular Properties

Compound Name4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)thieno[3,2-d]pyrimidin-2-yl]aniline
PubChem CID46227563
Molecular FormulaC18H18N4OS
Molecular Weight338.44 g/mol
Exact Mass338.12
IUPAC Name4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)thieno[3,2-d]pyrimidin-2-yl]aniline
SMILESNc1ccc(-c2nc(N3CC4CCC(C3)O4)c3sccc3n2)cc1
InChIInChI=1S/C18H18N4OS/c19-12-3-1-11(2-4-12)17-20-15-7-8-24-16(15)18(21-17)22-9-13-5-6-14(10-22)23-13/h1-4,7-8,13-14H,5-6,9-10,19H2
InChIKeyUDLFOGHOIIYABT-UHFFFAOYSA-N
XLogP3.31
TPSA64.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.44
LogP ≤ 53.31
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-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)thieno[3,2-d]pyrimidin-2-yl]aniline?
The IUPAC name of 4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)thieno[3,2-d]pyrimidin-2-yl]aniline (CID 46227563) is 4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)thieno[3,2-d]pyrimidin-2-yl]aniline.
What is the SMILES notation for 4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)thieno[3,2-d]pyrimidin-2-yl]aniline?
The canonical SMILES for 4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)thieno[3,2-d]pyrimidin-2-yl]aniline is Nc1ccc(-c2nc(N3CC4CCC(C3)O4)c3sccc3n2)cc1.
What is the InChIKey of 4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)thieno[3,2-d]pyrimidin-2-yl]aniline?
The InChIKey is UDLFOGHOIIYABT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4OS/c19-12-3-1-11(2-4-12)17-20-15-7-8-24-16(15)18(21-17)22-9-13-5-6-14(10-22)23-13/h1-4,7-8,13-14H,5-6,9-10,19H2.
What are the key properties of 4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)thieno[3,2-d]pyrimidin-2-yl]aniline?
4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)thieno[3,2-d]pyrimidin-2-yl]aniline has a molecular weight of 338.44 g/mol, XLogP of 3.31, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)thieno[3,2-d]pyrimidin-2-yl]aniline is sourced from PubChem (CID 46227563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).