N-(cyanomethyl)-3-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzamide

C23H22N6O2 — CID 25062765

IUPACN-(cyanomethyl)-3-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzamide
SMILESN#CCNC(=O)c1cccc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)c1
InChIInChI=1S/C23H22N6O2/c24-9-11-25-22(30)18-3-1-2-17(16-18)21-8-10-26-23(28-21)27-19-4-6-20(7-5-19)29-12-14-31-15-13-29/h1-8,10,16H,11-15H2,(H,25,30)(H,26,27,28)
InChIKeyDKSMHPPLVBSAQL-UHFFFAOYSA-N
MW414.47 g/mol
LogP2.98
Rot. Bonds6

About N-(cyanomethyl)-3-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzamide

N-(cyanomethyl)-3-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzamide (PubChem CID 25062765) has the molecular formula C23H22N6O2 and a molecular weight of 414.47 g/mol. Its IUPAC name is N-(cyanomethyl)-3-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzamide.

Molecular Properties

Compound NameN-(cyanomethyl)-3-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzamide
PubChem CID25062765
Molecular FormulaC23H22N6O2
Molecular Weight414.47 g/mol
Exact Mass414.18
IUPAC NameN-(cyanomethyl)-3-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzamide
SMILESN#CCNC(=O)c1cccc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)c1
InChIInChI=1S/C23H22N6O2/c24-9-11-25-22(30)18-3-1-2-17(16-18)21-8-10-26-23(28-21)27-19-4-6-20(7-5-19)29-12-14-31-15-13-29/h1-8,10,16H,11-15H2,(H,25,30)(H,26,27,28)
InChIKeyDKSMHPPLVBSAQL-UHFFFAOYSA-N
XLogP2.98
TPSA103.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.47
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(cyanomethyl)-3-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzamide?
The IUPAC name of N-(cyanomethyl)-3-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzamide (CID 25062765) is N-(cyanomethyl)-3-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzamide.
What is the SMILES notation for N-(cyanomethyl)-3-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzamide?
The canonical SMILES for N-(cyanomethyl)-3-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzamide is N#CCNC(=O)c1cccc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)c1.
What is the InChIKey of N-(cyanomethyl)-3-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzamide?
The InChIKey is DKSMHPPLVBSAQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N6O2/c24-9-11-25-22(30)18-3-1-2-17(16-18)21-8-10-26-23(28-21)27-19-4-6-20(7-5-19)29-12-14-31-15-13-29/h1-8,10,16H,11-15H2,(H,25,30)(H,26,27,28).
What are the key properties of N-(cyanomethyl)-3-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzamide?
N-(cyanomethyl)-3-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzamide has a molecular weight of 414.47 g/mol, XLogP of 2.98, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyanomethyl)-3-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzamide is sourced from PubChem (CID 25062765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).