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

C24H24N6O3 — CID 25060927

IUPACN-(cyanomethyl)-2-methoxy-4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzamide
SMILESCOc1cc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)ccc1C(=O)NCC#N
InChIInChI=1S/C24H24N6O3/c1-32-22-16-17(2-7-20(22)23(31)26-11-9-25)21-8-10-27-24(29-21)28-18-3-5-19(6-4-18)30-12-14-33-15-13-30/h2-8,10,16H,11-15H2,1H3,(H,26,31)(H,27,28,29)
InChIKeyOGYJYBMWSHOXRO-UHFFFAOYSA-N
MW444.50 g/mol
LogP2.99
Rot. Bonds7

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

N-(cyanomethyl)-2-methoxy-4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzamide (PubChem CID 25060927) has the molecular formula C24H24N6O3 and a molecular weight of 444.50 g/mol. Its IUPAC name is N-(cyanomethyl)-2-methoxy-4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzamide.

Molecular Properties

Compound NameN-(cyanomethyl)-2-methoxy-4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzamide
PubChem CID25060927
Molecular FormulaC24H24N6O3
Molecular Weight444.50 g/mol
Exact Mass444.19
IUPAC NameN-(cyanomethyl)-2-methoxy-4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzamide
SMILESCOc1cc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)ccc1C(=O)NCC#N
InChIInChI=1S/C24H24N6O3/c1-32-22-16-17(2-7-20(22)23(31)26-11-9-25)21-8-10-27-24(29-21)28-18-3-5-19(6-4-18)30-12-14-33-15-13-30/h2-8,10,16H,11-15H2,1H3,(H,26,31)(H,27,28,29)
InChIKeyOGYJYBMWSHOXRO-UHFFFAOYSA-N
XLogP2.99
TPSA112.40 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.50
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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)-2-methoxy-4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzamide?
The IUPAC name of N-(cyanomethyl)-2-methoxy-4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzamide (CID 25060927) is N-(cyanomethyl)-2-methoxy-4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzamide.
What is the SMILES notation for N-(cyanomethyl)-2-methoxy-4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzamide?
The canonical SMILES for N-(cyanomethyl)-2-methoxy-4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzamide is COc1cc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)ccc1C(=O)NCC#N.
What is the InChIKey of N-(cyanomethyl)-2-methoxy-4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzamide?
The InChIKey is OGYJYBMWSHOXRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N6O3/c1-32-22-16-17(2-7-20(22)23(31)26-11-9-25)21-8-10-27-24(29-21)28-18-3-5-19(6-4-18)30-12-14-33-15-13-30/h2-8,10,16H,11-15H2,1H3,(H,26,31)(H,27,28,29).
What are the key properties of N-(cyanomethyl)-2-methoxy-4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzamide?
N-(cyanomethyl)-2-methoxy-4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzamide has a molecular weight of 444.50 g/mol, XLogP of 2.99, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyanomethyl)-2-methoxy-4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzamide is sourced from PubChem (CID 25060927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).