N-[2-[[5-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]ethyl]acetamide

C15H15F3N4O — CID 3234403

IUPACN-[2-[[5-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]ethyl]acetamide
SMILESCC(=O)NCCNc1ncncc1-c1ccccc1C(F)(F)F
InChIInChI=1S/C15H15F3N4O/c1-10(23)20-6-7-21-14-12(8-19-9-22-14)11-4-2-3-5-13(11)15(16,17)18/h2-5,8-9H,6-7H2,1H3,(H,20,23)(H,19,21,22)
InChIKeyQNCGHYCNQZHMNV-UHFFFAOYSA-N
MW324.31 g/mol
LogP2.71
Rot. Bonds5

About N-[2-[[5-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]ethyl]acetamide

N-[2-[[5-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]ethyl]acetamide (PubChem CID 3234403) has the molecular formula C15H15F3N4O and a molecular weight of 324.31 g/mol. Its IUPAC name is N-[2-[[5-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]ethyl]acetamide.

Molecular Properties

Compound NameN-[2-[[5-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]ethyl]acetamide
PubChem CID3234403
Molecular FormulaC15H15F3N4O
Molecular Weight324.31 g/mol
Exact Mass324.12
IUPAC NameN-[2-[[5-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]ethyl]acetamide
SMILESCC(=O)NCCNc1ncncc1-c1ccccc1C(F)(F)F
InChIInChI=1S/C15H15F3N4O/c1-10(23)20-6-7-21-14-12(8-19-9-22-14)11-4-2-3-5-13(11)15(16,17)18/h2-5,8-9H,6-7H2,1H3,(H,20,23)(H,19,21,22)
InChIKeyQNCGHYCNQZHMNV-UHFFFAOYSA-N
XLogP2.71
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.31
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-Phenyl-2,4-pyrimidinediamine
CID 134761
5-((3-(Trifluoromethyl)phenyl)methyl)-2,4-pyrimidinediamine
CID 579834
(2S)-N-(cyanomethyl)-4-methyl-2-{[(1S)-2,2,2-trifluoro-1-[4-(pyrimidin-2-yl)phenyl]ethyl]amino}pentanamide
CID 10216231
(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxo-3-[4-(pyrimidin-5-yl)phenyl]butan-2-aminium; 2,2,2-trifluoroacetate
CID 91895816
N-(cyanomethyl)-4-methyl-2-[3-(pyrimidin-5-yl)phenyl]pentanamide
CID 10902914
5-[[4-(Trifluoromethyl)phenyl]methyl]pyrimidine-2,4-diamine
CID 22987874
1-[4-[(dimethylamino)methyl]-3-(trifluoromethyl)phenyl]-3-[(3S)-1-[2-(methylamino)pyrimidin-4-yl]pyrrolidin-3-yl]urea
CID 117995665
5-(4-Fluorophenyl)pyrimidin-4-amine
CID 321724
C2 Pyrido[2,3-d]pyrimidin-7-one deriv. 18
CID 5330204
US20240166643, Comparative Example 2
CID 163367834
N-benzyl-5-(2-methylphenyl)pyrimidin-4-amine
CID 3232698
N-methyl-5-[2-(trifluoromethyl)phenyl]pyrimidin-4-amine
CID 3232959

Frequently Asked Questions

What is the IUPAC name of N-[2-[[5-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]ethyl]acetamide?
The IUPAC name of N-[2-[[5-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]ethyl]acetamide (CID 3234403) is N-[2-[[5-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]ethyl]acetamide.
What is the SMILES notation for N-[2-[[5-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]ethyl]acetamide?
The canonical SMILES for N-[2-[[5-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]ethyl]acetamide is CC(=O)NCCNc1ncncc1-c1ccccc1C(F)(F)F.
What is the InChIKey of N-[2-[[5-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]ethyl]acetamide?
The InChIKey is QNCGHYCNQZHMNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F3N4O/c1-10(23)20-6-7-21-14-12(8-19-9-22-14)11-4-2-3-5-13(11)15(16,17)18/h2-5,8-9H,6-7H2,1H3,(H,20,23)(H,19,21,22).
What are the key properties of N-[2-[[5-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]ethyl]acetamide?
N-[2-[[5-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]ethyl]acetamide has a molecular weight of 324.31 g/mol, XLogP of 2.71, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[5-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]ethyl]acetamide is sourced from PubChem (CID 3234403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).