5-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile

C26H27N5O3 — CID 51049969

IUPAC5-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile
SMILESN#Cc1cc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)ccc1OC1CCOCC1
InChIInChI=1S/C26H27N5O3/c27-18-20-17-19(1-6-25(20)34-23-8-13-32-14-9-23)24-7-10-28-26(30-24)29-21-2-4-22(5-3-21)31-11-15-33-16-12-31/h1-7,10,17,23H,8-9,11-16H2,(H,28,29,30)
InChIKeyBWABTWGSXHTHCG-UHFFFAOYSA-N
MW457.53 g/mol
LogP4.15
Rot. Bonds6

About 5-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile

5-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile (PubChem CID 51049969) has the molecular formula C26H27N5O3 and a molecular weight of 457.53 g/mol. Its IUPAC name is 5-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile.

Molecular Properties

Compound Name5-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile
PubChem CID51049969
Molecular FormulaC26H27N5O3
Molecular Weight457.53 g/mol
Exact Mass457.21
IUPAC Name5-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile
SMILESN#Cc1cc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)ccc1OC1CCOCC1
InChIInChI=1S/C26H27N5O3/c27-18-20-17-19(1-6-25(20)34-23-8-13-32-14-9-23)24-7-10-28-26(30-24)29-21-2-4-22(5-3-21)31-11-15-33-16-12-31/h1-7,10,17,23H,8-9,11-16H2,(H,28,29,30)
InChIKeyBWABTWGSXHTHCG-UHFFFAOYSA-N
XLogP4.15
TPSA92.53 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.53
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 5-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
The IUPAC name of 5-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile (CID 51049969) is 5-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile.
What is the SMILES notation for 5-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
The canonical SMILES for 5-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile is N#Cc1cc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)ccc1OC1CCOCC1.
What is the InChIKey of 5-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
The InChIKey is BWABTWGSXHTHCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O3/c27-18-20-17-19(1-6-25(20)34-23-8-13-32-14-9-23)24-7-10-28-26(30-24)29-21-2-4-22(5-3-21)31-11-15-33-16-12-31/h1-7,10,17,23H,8-9,11-16H2,(H,28,29,30).
What are the key properties of 5-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
5-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile has a molecular weight of 457.53 g/mol, XLogP of 4.15, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile is sourced from PubChem (CID 51049969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).