N-[4-[2-(4-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]phenyl]acetamide

C23H22F3N5O2 — CID 24878130

IUPACN-[4-[2-(4-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(-c2nc(Nc3ccc(N4CCOCC4)cc3)ncc2C(F)(F)F)cc1
InChIInChI=1S/C23H22F3N5O2/c1-15(32)28-17-4-2-16(3-5-17)21-20(23(24,25)26)14-27-22(30-21)29-18-6-8-19(9-7-18)31-10-12-33-13-11-31/h2-9,14H,10-13H2,1H3,(H,28,32)(H,27,29,30)
InChIKeyBYHMRSHIDGDWLN-UHFFFAOYSA-N
MW457.46 g/mol
LogP4.70
Rot. Bonds5

About N-[4-[2-(4-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]phenyl]acetamide

N-[4-[2-(4-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]phenyl]acetamide (PubChem CID 24878130) has the molecular formula C23H22F3N5O2 and a molecular weight of 457.46 g/mol. Its IUPAC name is N-[4-[2-(4-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[2-(4-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]phenyl]acetamide
PubChem CID24878130
Molecular FormulaC23H22F3N5O2
Molecular Weight457.46 g/mol
Exact Mass457.17
IUPAC NameN-[4-[2-(4-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(-c2nc(Nc3ccc(N4CCOCC4)cc3)ncc2C(F)(F)F)cc1
InChIInChI=1S/C23H22F3N5O2/c1-15(32)28-17-4-2-16(3-5-17)21-20(23(24,25)26)14-27-22(30-21)29-18-6-8-19(9-7-18)31-10-12-33-13-11-31/h2-9,14H,10-13H2,1H3,(H,28,32)(H,27,29,30)
InChIKeyBYHMRSHIDGDWLN-UHFFFAOYSA-N
XLogP4.70
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.46
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Momelotinib
CID 25062766
XL019
CID 57990869
(2r)-N-[4-[2-[(4-Morpholin-4-Ylphenyl)amino]pyrimidin-4-Yl]phenyl]pyrrolidine-2-Carboxamide
CID 57991377
4-(4-(1-Amino-1-Methylethyl)Phenyl)-5-Chloro-N-(4-(2-Morpholin-4-Ylethyl)Phenyl)Pyrimidin-2-Amine
CID 447622
5-(4-(Dimethylamino)phenyl)-6-(6-morpholin-4-ylpyridin-3-ylethynyl)pyrimidin-4-ylamine
CID 11987868
N-[4-[2-[(4-Morpholin-4-Ylphenyl)amino]pyrimidin-4-Yl]phenyl]ethanamide
CID 24877326
C2 Pyrido[2,3-d]pyrimidin-7-one deriv. 34
CID 5330220
Pyrido[2,3-d]pyrimidin-7-one 7
CID 5330335
Aminopyrimidine amide, 13e
CID 16118605
Aminopyrimidine amide, 13c
CID 16118609
N-{(3s)-1-[2-(Methylamino)pyrimidin-4-Yl]pyrrolidin-3-Yl}-N'-{4-[(Morpholin-4-Yl)methyl]-3-(Trifluoromethyl)phenyl}urea
CID 117995570
2-((4-Morpholin-4-ylphenyl)amino)-4-((2,3,6-trifluorobenzyl)amino)pyrimidine-5-carboxamide
CID 10321901

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(4-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]phenyl]acetamide?
The IUPAC name of N-[4-[2-(4-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]phenyl]acetamide (CID 24878130) is N-[4-[2-(4-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]phenyl]acetamide.
What is the SMILES notation for N-[4-[2-(4-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]phenyl]acetamide?
The canonical SMILES for N-[4-[2-(4-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]phenyl]acetamide is CC(=O)Nc1ccc(-c2nc(Nc3ccc(N4CCOCC4)cc3)ncc2C(F)(F)F)cc1.
What is the InChIKey of N-[4-[2-(4-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]phenyl]acetamide?
The InChIKey is BYHMRSHIDGDWLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N5O2/c1-15(32)28-17-4-2-16(3-5-17)21-20(23(24,25)26)14-27-22(30-21)29-18-6-8-19(9-7-18)31-10-12-33-13-11-31/h2-9,14H,10-13H2,1H3,(H,28,32)(H,27,29,30).
What are the key properties of N-[4-[2-(4-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]phenyl]acetamide?
N-[4-[2-(4-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]phenyl]acetamide has a molecular weight of 457.46 g/mol, XLogP of 4.70, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(4-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]phenyl]acetamide is sourced from PubChem (CID 24878130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).