4-[(4,6-dimethylpyrimidin-2-yl)amino]-N-[2-(trifluoromethyl)phenyl]butanamide

C17H19F3N4O — CID 108787713

IUPAC4-[(4,6-dimethylpyrimidin-2-yl)amino]-N-[2-(trifluoromethyl)phenyl]butanamide
SMILESCc1cc(C)nc(NCCCC(=O)Nc2ccccc2C(F)(F)F)n1
InChIInChI=1S/C17H19F3N4O/c1-11-10-12(2)23-16(22-11)21-9-5-8-15(25)24-14-7-4-3-6-13(14)17(18,19)20/h3-4,6-7,10H,5,8-9H2,1-2H3,(H,24,25)(H,21,22,23)
InChIKeyWGQMNFIWBFXTKC-UHFFFAOYSA-N
MW352.36 g/mol
LogP3.94
Rot. Bonds6

About 4-[(4,6-dimethylpyrimidin-2-yl)amino]-N-[2-(trifluoromethyl)phenyl]butanamide

4-[(4,6-dimethylpyrimidin-2-yl)amino]-N-[2-(trifluoromethyl)phenyl]butanamide (PubChem CID 108787713) has the molecular formula C17H19F3N4O and a molecular weight of 352.36 g/mol. Its IUPAC name is 4-[(4,6-dimethylpyrimidin-2-yl)amino]-N-[2-(trifluoromethyl)phenyl]butanamide.

Molecular Properties

Compound Name4-[(4,6-dimethylpyrimidin-2-yl)amino]-N-[2-(trifluoromethyl)phenyl]butanamide
PubChem CID108787713
Molecular FormulaC17H19F3N4O
Molecular Weight352.36 g/mol
Exact Mass352.15
IUPAC Name4-[(4,6-dimethylpyrimidin-2-yl)amino]-N-[2-(trifluoromethyl)phenyl]butanamide
SMILESCc1cc(C)nc(NCCCC(=O)Nc2ccccc2C(F)(F)F)n1
InChIInChI=1S/C17H19F3N4O/c1-11-10-12(2)23-16(22-11)21-9-5-8-15(25)24-14-7-4-3-6-13(14)17(18,19)20/h3-4,6-7,10H,5,8-9H2,1-2H3,(H,24,25)(H,21,22,23)
InChIKeyWGQMNFIWBFXTKC-UHFFFAOYSA-N
XLogP3.94
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.36
LogP ≤ 53.94
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

2-(butylamino)-6-methyl-N-[2-(trifluoromethyl)phenyl]pyrimidine-4-carboxamide
CID 109320553
4-[(4,6-dimethylpyrimidin-2-yl)amino]-N-[2-(4-methylanilino)phenyl]butanamide
CID 108800818
N-[3,5-bis(trifluoromethyl)phenyl]-4-[(4,6-dimethylpyrimidin-2-yl)amino]butanamide
CID 108787887
4-[4-[(4,6-dimethylpyrimidin-2-yl)amino]butanoylamino]-3-hydroxybenzoic acid
CID 108800780
3-[4-[(4,6-dimethylpyrimidin-2-yl)amino]butanoylamino]benzoic acid
CID 108787702
N'-(4,6-dimethylpyrimidin-2-yl)-N-[3-(trifluoromethyl)-2-pyridinyl]ethane-1,2-diamine
CID 75409343
3-(2,3-dimethylanilino)-N-[2-(trifluoromethyl)phenyl]propanamide
CID 109036048
3-(5-chloro-2-methylanilino)-N-[2-(trifluoromethyl)phenyl]propanamide
CID 109038453
(2S)-2-[4-[(4,6-dimethylpyrimidin-2-yl)amino]butanoylamino]-2-phenylacetic acid
CID 108808824
2-chloro-N-[2-(1,1-difluoroethyl)phenyl]acetamide
CID 155580453
3-(2-chloroanilino)-N-[2-(trifluoromethyl)phenyl]propanamide
CID 109037892
4-[2-(trifluoromethyl)anilino]butanoic acid
CID 18071647

Frequently Asked Questions

What is the IUPAC name of 4-[(4,6-dimethylpyrimidin-2-yl)amino]-N-[2-(trifluoromethyl)phenyl]butanamide?
The IUPAC name of 4-[(4,6-dimethylpyrimidin-2-yl)amino]-N-[2-(trifluoromethyl)phenyl]butanamide (CID 108787713) is 4-[(4,6-dimethylpyrimidin-2-yl)amino]-N-[2-(trifluoromethyl)phenyl]butanamide.
What is the SMILES notation for 4-[(4,6-dimethylpyrimidin-2-yl)amino]-N-[2-(trifluoromethyl)phenyl]butanamide?
The canonical SMILES for 4-[(4,6-dimethylpyrimidin-2-yl)amino]-N-[2-(trifluoromethyl)phenyl]butanamide is Cc1cc(C)nc(NCCCC(=O)Nc2ccccc2C(F)(F)F)n1.
What is the InChIKey of 4-[(4,6-dimethylpyrimidin-2-yl)amino]-N-[2-(trifluoromethyl)phenyl]butanamide?
The InChIKey is WGQMNFIWBFXTKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F3N4O/c1-11-10-12(2)23-16(22-11)21-9-5-8-15(25)24-14-7-4-3-6-13(14)17(18,19)20/h3-4,6-7,10H,5,8-9H2,1-2H3,(H,24,25)(H,21,22,23).
What are the key properties of 4-[(4,6-dimethylpyrimidin-2-yl)amino]-N-[2-(trifluoromethyl)phenyl]butanamide?
4-[(4,6-dimethylpyrimidin-2-yl)amino]-N-[2-(trifluoromethyl)phenyl]butanamide has a molecular weight of 352.36 g/mol, XLogP of 3.94, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4,6-dimethylpyrimidin-2-yl)amino]-N-[2-(trifluoromethyl)phenyl]butanamide is sourced from PubChem (CID 108787713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).