5-fluoro-2-[6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrimidine-4-carboximidoyl]-4-propan-2-yloxyaniline

C20H24FN5O2 — CID 130372423

IUPAC5-fluoro-2-[6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrimidine-4-carboximidoyl]-4-propan-2-yloxyaniline
SMILES[H]/N=C(\c1cc(N2CC3CCC(C2)O3)ncn1)c1cc(OC(C)C)c(F)cc1N
InChIInChI=1S/C20H24FN5O2/c1-11(2)27-18-5-14(16(22)6-15(18)21)20(23)17-7-19(25-10-24-17)26-8-12-3-4-13(9-26)28-12/h5-7,10-13,23H,3-4,8-9,22H2,1-2H3/b23-20-
InChIKeyQDZCLMWAQXMLOX-ATJXCDBQSA-N
MW385.44 g/mol
LogP2.77
Rot. Bonds5

About 5-fluoro-2-[6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrimidine-4-carboximidoyl]-4-propan-2-yloxyaniline

5-fluoro-2-[6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrimidine-4-carboximidoyl]-4-propan-2-yloxyaniline (PubChem CID 130372423) has the molecular formula C20H24FN5O2 and a molecular weight of 385.44 g/mol. Its IUPAC name is 5-fluoro-2-[6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrimidine-4-carboximidoyl]-4-propan-2-yloxyaniline.

Molecular Properties

Compound Name5-fluoro-2-[6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrimidine-4-carboximidoyl]-4-propan-2-yloxyaniline
PubChem CID130372423
Molecular FormulaC20H24FN5O2
Molecular Weight385.44 g/mol
Exact Mass385.19
IUPAC Name5-fluoro-2-[6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrimidine-4-carboximidoyl]-4-propan-2-yloxyaniline
SMILES[H]/N=C(\c1cc(N2CC3CCC(C2)O3)ncn1)c1cc(OC(C)C)c(F)cc1N
InChIInChI=1S/C20H24FN5O2/c1-11(2)27-18-5-14(16(22)6-15(18)21)20(23)17-7-19(25-10-24-17)26-8-12-3-4-13(9-26)28-12/h5-7,10-13,23H,3-4,8-9,22H2,1-2H3/b23-20-
InChIKeyQDZCLMWAQXMLOX-ATJXCDBQSA-N
XLogP2.77
TPSA97.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.44
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrimidine-4-carboximidoyl]-4-propan-2-yloxyaniline?
The IUPAC name of 5-fluoro-2-[6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrimidine-4-carboximidoyl]-4-propan-2-yloxyaniline (CID 130372423) is 5-fluoro-2-[6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrimidine-4-carboximidoyl]-4-propan-2-yloxyaniline.
What is the SMILES notation for 5-fluoro-2-[6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrimidine-4-carboximidoyl]-4-propan-2-yloxyaniline?
The canonical SMILES for 5-fluoro-2-[6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrimidine-4-carboximidoyl]-4-propan-2-yloxyaniline is [H]/N=C(\c1cc(N2CC3CCC(C2)O3)ncn1)c1cc(OC(C)C)c(F)cc1N.
What is the InChIKey of 5-fluoro-2-[6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrimidine-4-carboximidoyl]-4-propan-2-yloxyaniline?
The InChIKey is QDZCLMWAQXMLOX-ATJXCDBQSA-N. The full InChI is InChI=1S/C20H24FN5O2/c1-11(2)27-18-5-14(16(22)6-15(18)21)20(23)17-7-19(25-10-24-17)26-8-12-3-4-13(9-26)28-12/h5-7,10-13,23H,3-4,8-9,22H2,1-2H3/b23-20-.
What are the key properties of 5-fluoro-2-[6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrimidine-4-carboximidoyl]-4-propan-2-yloxyaniline?
5-fluoro-2-[6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrimidine-4-carboximidoyl]-4-propan-2-yloxyaniline has a molecular weight of 385.44 g/mol, XLogP of 2.77, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-[6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrimidine-4-carboximidoyl]-4-propan-2-yloxyaniline is sourced from PubChem (CID 130372423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).