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

C24H24N6O2 — CID 25063023

IUPACN-(cyanomethyl)-N-methyl-4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzamide
SMILESCN(CC#N)C(=O)c1ccc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)cc1
InChIInChI=1S/C24H24N6O2/c1-29(13-11-25)23(31)19-4-2-18(3-5-19)22-10-12-26-24(28-22)27-20-6-8-21(9-7-20)30-14-16-32-17-15-30/h2-10,12H,13-17H2,1H3,(H,26,27,28)
InChIKeyVOMQGBZTOWNIRU-UHFFFAOYSA-N
MW428.50 g/mol
LogP3.32
Rot. Bonds6

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

N-(cyanomethyl)-N-methyl-4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzamide (PubChem CID 25063023) has the molecular formula C24H24N6O2 and a molecular weight of 428.50 g/mol. Its IUPAC name is N-(cyanomethyl)-N-methyl-4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzamide.

Molecular Properties

Compound NameN-(cyanomethyl)-N-methyl-4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzamide
PubChem CID25063023
Molecular FormulaC24H24N6O2
Molecular Weight428.50 g/mol
Exact Mass428.20
IUPAC NameN-(cyanomethyl)-N-methyl-4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzamide
SMILESCN(CC#N)C(=O)c1ccc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)cc1
InChIInChI=1S/C24H24N6O2/c1-29(13-11-25)23(31)19-4-2-18(3-5-19)22-10-12-26-24(28-22)27-20-6-8-21(9-7-20)30-14-16-32-17-15-30/h2-10,12H,13-17H2,1H3,(H,26,27,28)
InChIKeyVOMQGBZTOWNIRU-UHFFFAOYSA-N
XLogP3.32
TPSA94.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.50
LogP ≤ 53.32
H-Bond Donors ≤ 51
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)-N-methyl-4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzamide?
The IUPAC name of N-(cyanomethyl)-N-methyl-4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzamide (CID 25063023) is N-(cyanomethyl)-N-methyl-4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzamide.
What is the SMILES notation for N-(cyanomethyl)-N-methyl-4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzamide?
The canonical SMILES for N-(cyanomethyl)-N-methyl-4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzamide is CN(CC#N)C(=O)c1ccc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)cc1.
What is the InChIKey of N-(cyanomethyl)-N-methyl-4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzamide?
The InChIKey is VOMQGBZTOWNIRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N6O2/c1-29(13-11-25)23(31)19-4-2-18(3-5-19)22-10-12-26-24(28-22)27-20-6-8-21(9-7-20)30-14-16-32-17-15-30/h2-10,12H,13-17H2,1H3,(H,26,27,28).
What are the key properties of N-(cyanomethyl)-N-methyl-4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzamide?
N-(cyanomethyl)-N-methyl-4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzamide has a molecular weight of 428.50 g/mol, XLogP of 3.32, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyanomethyl)-N-methyl-4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzamide is sourced from PubChem (CID 25063023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).