1-[3-[[4-(cyclobutylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]ethanone

C17H17F3N4O — CID 67218138

IUPAC1-[3-[[4-(cyclobutylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]ethanone
SMILESCC(=O)c1cccc(Nc2ncc(C(F)(F)F)c(NC3CCC3)n2)c1
InChIInChI=1S/C17H17F3N4O/c1-10(25)11-4-2-7-13(8-11)23-16-21-9-14(17(18,19)20)15(24-16)22-12-5-3-6-12/h2,4,7-9,12H,3,5-6H2,1H3,(H2,21,22,23,24)
InChIKeyWCUMCGVIRQVAKE-UHFFFAOYSA-N
MW350.34 g/mol
LogP4.41
Rot. Bonds5

About 1-[3-[[4-(cyclobutylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]ethanone

1-[3-[[4-(cyclobutylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]ethanone (PubChem CID 67218138) has the molecular formula C17H17F3N4O and a molecular weight of 350.34 g/mol. Its IUPAC name is 1-[3-[[4-(cyclobutylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]ethanone.

Molecular Properties

Compound Name1-[3-[[4-(cyclobutylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]ethanone
PubChem CID67218138
Molecular FormulaC17H17F3N4O
Molecular Weight350.34 g/mol
Exact Mass350.14
IUPAC Name1-[3-[[4-(cyclobutylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]ethanone
SMILESCC(=O)c1cccc(Nc2ncc(C(F)(F)F)c(NC3CCC3)n2)c1
InChIInChI=1S/C17H17F3N4O/c1-10(25)11-4-2-7-13(8-11)23-16-21-9-14(17(18,19)20)15(24-16)22-12-5-3-6-12/h2,4,7-9,12H,3,5-6H2,1H3,(H2,21,22,23,24)
InChIKeyWCUMCGVIRQVAKE-UHFFFAOYSA-N
XLogP4.41
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.34
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[3-[[4-(cyclopropylmethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]ethanone
CID 67218149
N-[2-[(1R,8S)-4-[[4-(cyclobutylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-11-yl]-2-oxoethyl]acetamide
CID 51346455
cis-(1S,2R)-2-[[2-[3-(4-methylpiperazine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-propan-2-ylcyclopentane-1-carboxamide
CID 58809947
N-[[4-[[4-(cyclopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methyl]acetamide
CID 156831539
N-[3-[[5-acetyl-4-(cyclopropylamino)pyrimidin-2-yl]amino]phenyl]acetamide
CID 58098819
4-N-cyclopropyl-2-N-(2,3-dihydro-1H-inden-5-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 156831501
1-[3-[[4-(cyclopropylamino)quinazolin-2-yl]amino]phenyl]ethanone
CID 50946478
1-[(1S,8R)-4-[[4-(cyclopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-11-yl]-2-methoxyethanone
CID 24965667
1-[3-[[4-(cyclohexylamino)-6-methylpyrimidin-2-yl]amino]phenyl]ethanone
CID 112910457
N-[2-[[2-[3-(piperidine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]acetamide
CID 21081220
N-[2-[[2-(3-acetamidoanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]acetamide
CID 21081200
2-chloro-N-cyclopropyl-5-(trifluoromethyl)pyrimidin-4-amine;4-N-cyclopropyl-2-N-[4-[[4-(cyclopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 118905687

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[4-(cyclobutylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]ethanone?
The IUPAC name of 1-[3-[[4-(cyclobutylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]ethanone (CID 67218138) is 1-[3-[[4-(cyclobutylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]ethanone.
What is the SMILES notation for 1-[3-[[4-(cyclobutylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]ethanone?
The canonical SMILES for 1-[3-[[4-(cyclobutylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]ethanone is CC(=O)c1cccc(Nc2ncc(C(F)(F)F)c(NC3CCC3)n2)c1.
What is the InChIKey of 1-[3-[[4-(cyclobutylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]ethanone?
The InChIKey is WCUMCGVIRQVAKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3N4O/c1-10(25)11-4-2-7-13(8-11)23-16-21-9-14(17(18,19)20)15(24-16)22-12-5-3-6-12/h2,4,7-9,12H,3,5-6H2,1H3,(H2,21,22,23,24).
What are the key properties of 1-[3-[[4-(cyclobutylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]ethanone?
1-[3-[[4-(cyclobutylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]ethanone has a molecular weight of 350.34 g/mol, XLogP of 4.41, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[4-(cyclobutylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]ethanone is sourced from PubChem (CID 67218138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).