2-methoxy-5-[[5-(3-morpholin-4-ylphenoxy)pyrimidin-2-yl]amino]benzonitrile

C22H21N5O3 — CID 54760483

IUPAC2-methoxy-5-[[5-(3-morpholin-4-ylphenoxy)pyrimidin-2-yl]amino]benzonitrile
SMILESCOc1ccc(Nc2ncc(Oc3cccc(N4CCOCC4)c3)cn2)cc1C#N
InChIInChI=1S/C22H21N5O3/c1-28-21-6-5-17(11-16(21)13-23)26-22-24-14-20(15-25-22)30-19-4-2-3-18(12-19)27-7-9-29-10-8-27/h2-6,11-12,14-15H,7-10H2,1H3,(H,24,25,26)
InChIKeyLATSKWAIYRAKRH-UHFFFAOYSA-N
MW403.44 g/mol
LogP3.73
Rot. Bonds6

About 2-methoxy-5-[[5-(3-morpholin-4-ylphenoxy)pyrimidin-2-yl]amino]benzonitrile

2-methoxy-5-[[5-(3-morpholin-4-ylphenoxy)pyrimidin-2-yl]amino]benzonitrile (PubChem CID 54760483) has the molecular formula C22H21N5O3 and a molecular weight of 403.44 g/mol. Its IUPAC name is 2-methoxy-5-[[5-(3-morpholin-4-ylphenoxy)pyrimidin-2-yl]amino]benzonitrile.

Molecular Properties

Compound Name2-methoxy-5-[[5-(3-morpholin-4-ylphenoxy)pyrimidin-2-yl]amino]benzonitrile
PubChem CID54760483
Molecular FormulaC22H21N5O3
Molecular Weight403.44 g/mol
Exact Mass403.16
IUPAC Name2-methoxy-5-[[5-(3-morpholin-4-ylphenoxy)pyrimidin-2-yl]amino]benzonitrile
SMILESCOc1ccc(Nc2ncc(Oc3cccc(N4CCOCC4)c3)cn2)cc1C#N
InChIInChI=1S/C22H21N5O3/c1-28-21-6-5-17(11-16(21)13-23)26-22-24-14-20(15-25-22)30-19-4-2-3-18(12-19)27-7-9-29-10-8-27/h2-6,11-12,14-15H,7-10H2,1H3,(H,24,25,26)
InChIKeyLATSKWAIYRAKRH-UHFFFAOYSA-N
XLogP3.73
TPSA92.53 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.44
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-5-[[5-(3-morpholin-4-ylphenoxy)pyrimidin-2-yl]amino]benzonitrile?
The IUPAC name of 2-methoxy-5-[[5-(3-morpholin-4-ylphenoxy)pyrimidin-2-yl]amino]benzonitrile (CID 54760483) is 2-methoxy-5-[[5-(3-morpholin-4-ylphenoxy)pyrimidin-2-yl]amino]benzonitrile.
What is the SMILES notation for 2-methoxy-5-[[5-(3-morpholin-4-ylphenoxy)pyrimidin-2-yl]amino]benzonitrile?
The canonical SMILES for 2-methoxy-5-[[5-(3-morpholin-4-ylphenoxy)pyrimidin-2-yl]amino]benzonitrile is COc1ccc(Nc2ncc(Oc3cccc(N4CCOCC4)c3)cn2)cc1C#N.
What is the InChIKey of 2-methoxy-5-[[5-(3-morpholin-4-ylphenoxy)pyrimidin-2-yl]amino]benzonitrile?
The InChIKey is LATSKWAIYRAKRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O3/c1-28-21-6-5-17(11-16(21)13-23)26-22-24-14-20(15-25-22)30-19-4-2-3-18(12-19)27-7-9-29-10-8-27/h2-6,11-12,14-15H,7-10H2,1H3,(H,24,25,26).
What are the key properties of 2-methoxy-5-[[5-(3-morpholin-4-ylphenoxy)pyrimidin-2-yl]amino]benzonitrile?
2-methoxy-5-[[5-(3-morpholin-4-ylphenoxy)pyrimidin-2-yl]amino]benzonitrile has a molecular weight of 403.44 g/mol, XLogP of 3.73, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-5-[[5-(3-morpholin-4-ylphenoxy)pyrimidin-2-yl]amino]benzonitrile is sourced from PubChem (CID 54760483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).