4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzonitrile

C21H19N5O — CID 25062767

IUPAC4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzonitrile
SMILESN#Cc1ccc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)cc1
InChIInChI=1S/C21H19N5O/c22-15-16-1-3-17(4-2-16)20-9-10-23-21(25-20)24-18-5-7-19(8-6-18)26-11-13-27-14-12-26/h1-10H,11-14H2,(H,23,24,25)
InChIKeyVQZIREYXUVLDGO-UHFFFAOYSA-N
MW357.42 g/mol
LogP3.60
Rot. Bonds4

About 4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzonitrile

4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzonitrile (PubChem CID 25062767) has the molecular formula C21H19N5O and a molecular weight of 357.42 g/mol. Its IUPAC name is 4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzonitrile.

Molecular Properties

Compound Name4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzonitrile
PubChem CID25062767
Molecular FormulaC21H19N5O
Molecular Weight357.42 g/mol
Exact Mass357.16
IUPAC Name4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzonitrile
SMILESN#Cc1ccc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)cc1
InChIInChI=1S/C21H19N5O/c22-15-16-1-3-17(4-2-16)20-9-10-23-21(25-20)24-18-5-7-19(8-6-18)26-11-13-27-14-12-26/h1-10H,11-14H2,(H,23,24,25)
InChIKeyVQZIREYXUVLDGO-UHFFFAOYSA-N
XLogP3.60
TPSA74.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.42
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzonitrile?
The IUPAC name of 4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzonitrile (CID 25062767) is 4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzonitrile.
What is the SMILES notation for 4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzonitrile?
The canonical SMILES for 4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzonitrile is N#Cc1ccc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)cc1.
What is the InChIKey of 4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzonitrile?
The InChIKey is VQZIREYXUVLDGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O/c22-15-16-1-3-17(4-2-16)20-9-10-23-21(25-20)24-18-5-7-19(8-6-18)26-11-13-27-14-12-26/h1-10H,11-14H2,(H,23,24,25).
What are the key properties of 4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzonitrile?
4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzonitrile has a molecular weight of 357.42 g/mol, XLogP of 3.60, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzonitrile is sourced from PubChem (CID 25062767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).