1-[3-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]pyrrolidin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone

C20H24F3N5O2 — CID 67442096

IUPAC1-[3-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]pyrrolidin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone
SMILESCc1cc(N(C)C)nc(NC2CCN(C(=O)Cc3ccc(OC(F)(F)F)cc3)C2)n1
InChIInChI=1S/C20H24F3N5O2/c1-13-10-17(27(2)3)26-19(24-13)25-15-8-9-28(12-15)18(29)11-14-4-6-16(7-5-14)30-20(21,22)23/h4-7,10,15H,8-9,11-12H2,1-3H3,(H,24,25,26)
InChIKeyZQEBKORBYHIFHR-UHFFFAOYSA-N
MW423.44 g/mol
LogP3.01
Rot. Bonds6

About 1-[3-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]pyrrolidin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone

1-[3-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]pyrrolidin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone (PubChem CID 67442096) has the molecular formula C20H24F3N5O2 and a molecular weight of 423.44 g/mol. Its IUPAC name is 1-[3-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]pyrrolidin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone.

Molecular Properties

Compound Name1-[3-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]pyrrolidin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone
PubChem CID67442096
Molecular FormulaC20H24F3N5O2
Molecular Weight423.44 g/mol
Exact Mass423.19
IUPAC Name1-[3-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]pyrrolidin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone
SMILESCc1cc(N(C)C)nc(NC2CCN(C(=O)Cc3ccc(OC(F)(F)F)cc3)C2)n1
InChIInChI=1S/C20H24F3N5O2/c1-13-10-17(27(2)3)26-19(24-13)25-15-8-9-28(12-15)18(29)11-14-4-6-16(7-5-14)30-20(21,22)23/h4-7,10,15H,8-9,11-12H2,1-3H3,(H,24,25,26)
InChIKeyZQEBKORBYHIFHR-UHFFFAOYSA-N
XLogP3.01
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.44
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[3-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]pyrrolidin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone with MolForge

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Related Compounds

1-[(3S)-3-[[4-(dimethylamino)-6-fluoroquinazolin-2-yl]amino]pyrrolidin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone
CID 23653703
1-[(3S)-3-[[4-(dimethylamino)-5-methylquinazolin-2-yl]amino]pyrrolidin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone
CID 23653704
1-[(3S)-3-[(4-piperazin-1-ylquinazolin-2-yl)amino]pyrrolidin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone
CID 23653874
2-chloro-4-(4-methyl-1,4-diazepan-1-yl)quinazoline;1-[(3S)-3-[[4-(4-methyl-1,4-diazepan-1-yl)quinazolin-2-yl]amino]pyrrolidin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone
CID 159015414
tert-butyl-[(3S)-1-[2-[4-(trifluoromethoxy)phenyl]acetyl]pyrrolidin-3-yl]carbamic acid
CID 67443015
(3R)-N,N-dimethyl-1-[2-[4-(trifluoromethoxy)phenyl]acetyl]piperidine-3-carboxamide
CID 52539875
N-[1-[1-[2-(2,5-dimethylphenyl)acetyl]piperidin-4-yl]piperidin-4-yl]-2-[4-(trifluoromethoxy)phenyl]acetamide
CID 171683146
1-(3-aminopiperidin-1-yl)-2-[4-(trifluoromethoxy)phenyl]ethanone;hydrochloride
CID 119381637
1-[(3R,4R)-3-hydroxy-4-[[6-methoxy-4-[[(3R)-1-methylsulfonylpyrrolidin-3-yl]amino]quinazolin-2-yl]amino]pyrrolidin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone
CID 16750539
1-[3-[6-(dimethylamino)pyridazin-3-yl]oxypyrrolidin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 90639595
1-[4-(3-methylbutyl)piperazin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone
CID 55746191
4-(3-methyl-1,2-oxazol-5-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-1-carboxamide
CID 166328375

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]pyrrolidin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone?
The IUPAC name of 1-[3-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]pyrrolidin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone (CID 67442096) is 1-[3-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]pyrrolidin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone.
What is the SMILES notation for 1-[3-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]pyrrolidin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone?
The canonical SMILES for 1-[3-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]pyrrolidin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone is Cc1cc(N(C)C)nc(NC2CCN(C(=O)Cc3ccc(OC(F)(F)F)cc3)C2)n1.
What is the InChIKey of 1-[3-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]pyrrolidin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone?
The InChIKey is ZQEBKORBYHIFHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F3N5O2/c1-13-10-17(27(2)3)26-19(24-13)25-15-8-9-28(12-15)18(29)11-14-4-6-16(7-5-14)30-20(21,22)23/h4-7,10,15H,8-9,11-12H2,1-3H3,(H,24,25,26).
What are the key properties of 1-[3-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]pyrrolidin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone?
1-[3-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]pyrrolidin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone has a molecular weight of 423.44 g/mol, XLogP of 3.01, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]pyrrolidin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone is sourced from PubChem (CID 67442096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).