4-[5-chloro-2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]-N-(cyanomethyl)benzamide

C24H22ClN5O2 — CID 159699553

IUPAC4-[5-chloro-2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]-N-(cyanomethyl)benzamide
SMILESN#CCNC(=O)c1ccc(-c2nc(Cc3ccc(N4CCOCC4)cc3)ncc2Cl)cc1
InChIInChI=1S/C24H22ClN5O2/c25-21-16-28-22(15-17-1-7-20(8-2-17)30-11-13-32-14-12-30)29-23(21)18-3-5-19(6-4-18)24(31)27-10-9-26/h1-8,16H,10-15H2,(H,27,31)
InChIKeyMXLGLGVTOFPZIR-UHFFFAOYSA-N
MW447.93 g/mol
LogP3.48
Rot. Bonds6

About 4-[5-chloro-2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]-N-(cyanomethyl)benzamide

4-[5-chloro-2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]-N-(cyanomethyl)benzamide (PubChem CID 159699553) has the molecular formula C24H22ClN5O2 and a molecular weight of 447.93 g/mol. Its IUPAC name is 4-[5-chloro-2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]-N-(cyanomethyl)benzamide.

Molecular Properties

Compound Name4-[5-chloro-2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]-N-(cyanomethyl)benzamide
PubChem CID159699553
Molecular FormulaC24H22ClN5O2
Molecular Weight447.93 g/mol
Exact Mass447.15
IUPAC Name4-[5-chloro-2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]-N-(cyanomethyl)benzamide
SMILESN#CCNC(=O)c1ccc(-c2nc(Cc3ccc(N4CCOCC4)cc3)ncc2Cl)cc1
InChIInChI=1S/C24H22ClN5O2/c25-21-16-28-22(15-17-1-7-20(8-2-17)30-11-13-32-14-12-30)29-23(21)18-3-5-19(6-4-18)24(31)27-10-9-26/h1-8,16H,10-15H2,(H,27,31)
InChIKeyMXLGLGVTOFPZIR-UHFFFAOYSA-N
XLogP3.48
TPSA91.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.93
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Related Compounds

N-(cyanomethyl)-4-[2-[(4-morpholin-4-ylphenyl)methyl]thieno[3,2-d]pyrimidin-7-yl]benzamide
CID 58228974
N-(cyanomethyl)-4-[2-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]-5-methylpyrimidin-4-yl]benzamide
CID 158730778
4-[5-chloro-2-[4-(3-oxomorpholin-4-yl)anilino]pyrimidin-4-yl]-N-(cyanomethyl)benzamide
CID 170790883
N-(cyanomethyl)-4-[2-[(4-thiomorpholin-4-ylphenyl)methyl]pyrimidin-4-yl]benzamide
CID 158723747
4-[2-methoxy-4-[5-methyl-2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]phenyl]-3-oxobutanenitrile
CID 159521106
N-(cyanomethyl)-4-[2-(4-morpholin-4-ylanilino)-4-pyridinyl]benzamide
CID 25059367
4-[4-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]phenyl]-3-oxobutanenitrile
CID 157074303
N-(cyanomethyl)-4-[2-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]pyrimidin-4-yl]benzamide
CID 161042633
4-[5-chloro-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-N-(cyanomethyl)benzamide
CID 154927982
2-chloro-6-methoxy-N-[[4-[5-(4-morpholin-4-ylphenyl)-1H-imidazol-2-yl]phenyl]methyl]pyridine-4-carboxamide
CID 92819857
5-[[4-[4-(cyanomethylcarbamoyl)phenyl]-5-methylpyrimidin-2-yl]amino]-2-morpholin-4-ylbenzenecarbothioic S-acid
CID 87602363
propan-2-yl 5-[[4-[4-(cyanomethylcarbamoyl)phenyl]-5-methylpyrimidin-2-yl]amino]-2-morpholin-4-ylbenzoate
CID 87601564

Frequently Asked Questions

What is the IUPAC name of 4-[5-chloro-2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]-N-(cyanomethyl)benzamide?
The IUPAC name of 4-[5-chloro-2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]-N-(cyanomethyl)benzamide (CID 159699553) is 4-[5-chloro-2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]-N-(cyanomethyl)benzamide.
What is the SMILES notation for 4-[5-chloro-2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]-N-(cyanomethyl)benzamide?
The canonical SMILES for 4-[5-chloro-2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]-N-(cyanomethyl)benzamide is N#CCNC(=O)c1ccc(-c2nc(Cc3ccc(N4CCOCC4)cc3)ncc2Cl)cc1.
What is the InChIKey of 4-[5-chloro-2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]-N-(cyanomethyl)benzamide?
The InChIKey is MXLGLGVTOFPZIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClN5O2/c25-21-16-28-22(15-17-1-7-20(8-2-17)30-11-13-32-14-12-30)29-23(21)18-3-5-19(6-4-18)24(31)27-10-9-26/h1-8,16H,10-15H2,(H,27,31).
What are the key properties of 4-[5-chloro-2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]-N-(cyanomethyl)benzamide?
4-[5-chloro-2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]-N-(cyanomethyl)benzamide has a molecular weight of 447.93 g/mol, XLogP of 3.48, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-chloro-2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]-N-(cyanomethyl)benzamide is sourced from PubChem (CID 159699553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).