4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]aniline

C19H22N4O — CID 68761720

IUPAC4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]aniline
SMILESNc1ccc(-c2nc3c(c(N4CC5CCC(C4)O5)n2)CCC3)cc1
InChIInChI=1S/C19H22N4O/c20-13-6-4-12(5-7-13)18-21-17-3-1-2-16(17)19(22-18)23-10-14-8-9-15(11-23)24-14/h4-7,14-15H,1-3,8-11,20H2
InChIKeySVABRPXRAGAOPX-UHFFFAOYSA-N
MW322.41 g/mol
LogP2.58
Rot. Bonds2

About 4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]aniline

4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]aniline (PubChem CID 68761720) has the molecular formula C19H22N4O and a molecular weight of 322.41 g/mol. Its IUPAC name is 4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]aniline.

Molecular Properties

Compound Name4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]aniline
PubChem CID68761720
Molecular FormulaC19H22N4O
Molecular Weight322.41 g/mol
Exact Mass322.18
IUPAC Name4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]aniline
SMILESNc1ccc(-c2nc3c(c(N4CC5CCC(C4)O5)n2)CCC3)cc1
InChIInChI=1S/C19H22N4O/c20-13-6-4-12(5-7-13)18-21-17-3-1-2-16(17)19(22-18)23-10-14-8-9-15(11-23)24-14/h4-7,14-15H,1-3,8-11,20H2
InChIKeySVABRPXRAGAOPX-UHFFFAOYSA-N
XLogP2.58
TPSA64.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]aniline?
The IUPAC name of 4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]aniline (CID 68761720) is 4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]aniline.
What is the SMILES notation for 4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]aniline?
The canonical SMILES for 4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]aniline is Nc1ccc(-c2nc3c(c(N4CC5CCC(C4)O5)n2)CCC3)cc1.
What is the InChIKey of 4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]aniline?
The InChIKey is SVABRPXRAGAOPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O/c20-13-6-4-12(5-7-13)18-21-17-3-1-2-16(17)19(22-18)23-10-14-8-9-15(11-23)24-14/h4-7,14-15H,1-3,8-11,20H2.
What are the key properties of 4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]aniline?
4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]aniline has a molecular weight of 322.41 g/mol, XLogP of 2.58, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]aniline is sourced from PubChem (CID 68761720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).