4-(1-cyclobutyl-6-pyrimidin-2-yloxyindol-2-yl)aniline

C22H20N4O — CID 59425592

IUPAC4-(1-cyclobutyl-6-pyrimidin-2-yloxyindol-2-yl)aniline
SMILESNc1ccc(-c2cc3ccc(Oc4ncccn4)cc3n2C2CCC2)cc1
InChIInChI=1S/C22H20N4O/c23-17-8-5-15(6-9-17)20-13-16-7-10-19(27-22-24-11-2-12-25-22)14-21(16)26(20)18-3-1-4-18/h2,5-14,18H,1,3-4,23H2
InChIKeySPZGLOWIOYXLQV-UHFFFAOYSA-N
MW356.43 g/mol
LogP5.20
Rot. Bonds4

About 4-(1-cyclobutyl-6-pyrimidin-2-yloxyindol-2-yl)aniline

4-(1-cyclobutyl-6-pyrimidin-2-yloxyindol-2-yl)aniline (PubChem CID 59425592) has the molecular formula C22H20N4O and a molecular weight of 356.43 g/mol. Its IUPAC name is 4-(1-cyclobutyl-6-pyrimidin-2-yloxyindol-2-yl)aniline.

Molecular Properties

Compound Name4-(1-cyclobutyl-6-pyrimidin-2-yloxyindol-2-yl)aniline
PubChem CID59425592
Molecular FormulaC22H20N4O
Molecular Weight356.43 g/mol
Exact Mass356.16
IUPAC Name4-(1-cyclobutyl-6-pyrimidin-2-yloxyindol-2-yl)aniline
SMILESNc1ccc(-c2cc3ccc(Oc4ncccn4)cc3n2C2CCC2)cc1
InChIInChI=1S/C22H20N4O/c23-17-8-5-15(6-9-17)20-13-16-7-10-19(27-22-24-11-2-12-25-22)14-21(16)26(20)18-3-1-4-18/h2,5-14,18H,1,3-4,23H2
InChIKeySPZGLOWIOYXLQV-UHFFFAOYSA-N
XLogP5.20
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.43
LogP ≤ 55.20
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-(1-cyclobutyl-6-pyrimidin-2-yloxyindol-2-yl)aniline?
The IUPAC name of 4-(1-cyclobutyl-6-pyrimidin-2-yloxyindol-2-yl)aniline (CID 59425592) is 4-(1-cyclobutyl-6-pyrimidin-2-yloxyindol-2-yl)aniline.
What is the SMILES notation for 4-(1-cyclobutyl-6-pyrimidin-2-yloxyindol-2-yl)aniline?
The canonical SMILES for 4-(1-cyclobutyl-6-pyrimidin-2-yloxyindol-2-yl)aniline is Nc1ccc(-c2cc3ccc(Oc4ncccn4)cc3n2C2CCC2)cc1.
What is the InChIKey of 4-(1-cyclobutyl-6-pyrimidin-2-yloxyindol-2-yl)aniline?
The InChIKey is SPZGLOWIOYXLQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O/c23-17-8-5-15(6-9-17)20-13-16-7-10-19(27-22-24-11-2-12-25-22)14-21(16)26(20)18-3-1-4-18/h2,5-14,18H,1,3-4,23H2.
What are the key properties of 4-(1-cyclobutyl-6-pyrimidin-2-yloxyindol-2-yl)aniline?
4-(1-cyclobutyl-6-pyrimidin-2-yloxyindol-2-yl)aniline has a molecular weight of 356.43 g/mol, XLogP of 5.20, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-cyclobutyl-6-pyrimidin-2-yloxyindol-2-yl)aniline is sourced from PubChem (CID 59425592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).