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

C21H18ClN5O — CID 25061946

IUPAC2-chloro-4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzonitrile
SMILESN#Cc1ccc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)cc1Cl
InChIInChI=1S/C21H18ClN5O/c22-19-13-15(1-2-16(19)14-23)20-7-8-24-21(26-20)25-17-3-5-18(6-4-17)27-9-11-28-12-10-27/h1-8,13H,9-12H2,(H,24,25,26)
InChIKeyLYJYHWYEPYGLIS-UHFFFAOYSA-N
MW391.86 g/mol
LogP4.25
Rot. Bonds4

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

2-chloro-4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzonitrile (PubChem CID 25061946) has the molecular formula C21H18ClN5O and a molecular weight of 391.86 g/mol. Its IUPAC name is 2-chloro-4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzonitrile.

Molecular Properties

Compound Name2-chloro-4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzonitrile
PubChem CID25061946
Molecular FormulaC21H18ClN5O
Molecular Weight391.86 g/mol
Exact Mass391.12
IUPAC Name2-chloro-4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzonitrile
SMILESN#Cc1ccc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)cc1Cl
InChIInChI=1S/C21H18ClN5O/c22-19-13-15(1-2-16(19)14-23)20-7-8-24-21(26-20)25-17-3-5-18(6-4-17)27-9-11-28-12-10-27/h1-8,13H,9-12H2,(H,24,25,26)
InChIKeyLYJYHWYEPYGLIS-UHFFFAOYSA-N
XLogP4.25
TPSA74.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.86
LogP ≤ 54.25
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 2-chloro-4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzonitrile?
The IUPAC name of 2-chloro-4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzonitrile (CID 25061946) is 2-chloro-4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzonitrile.
What is the SMILES notation for 2-chloro-4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzonitrile?
The canonical SMILES for 2-chloro-4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzonitrile is N#Cc1ccc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)cc1Cl.
What is the InChIKey of 2-chloro-4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzonitrile?
The InChIKey is LYJYHWYEPYGLIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN5O/c22-19-13-15(1-2-16(19)14-23)20-7-8-24-21(26-20)25-17-3-5-18(6-4-17)27-9-11-28-12-10-27/h1-8,13H,9-12H2,(H,24,25,26).
What are the key properties of 2-chloro-4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzonitrile?
2-chloro-4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzonitrile has a molecular weight of 391.86 g/mol, XLogP of 4.25, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzonitrile is sourced from PubChem (CID 25061946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).