ethane;N-methylpyrimidin-2-amine;3-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidine

C21H33F3N4O — CID 166100697

IUPACethane;N-methylpyrimidin-2-amine;3-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidine
SMILESCC.CC.CNc1ncccn1.FC(F)(F)c1ccc(COC2CCNC2)cc1
InChIInChI=1S/C12H14F3NO.C5H7N3.2C2H6/c13-12(14,15)10-3-1-9(2-4-10)8-17-11-5-6-16-7-11;1-6-5-7-3-2-4-8-5;2*1-2/h1-4,11,16H,5-8H2;2-4H,1H3,(H,6,7,8);2*1-2H3
InChIKeyCCCWUBREUBTZSO-UHFFFAOYSA-N
MW414.52 g/mol
LogP5.15
Rot. Bonds4

About ethane;N-methylpyrimidin-2-amine;3-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidine

ethane;N-methylpyrimidin-2-amine;3-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidine (PubChem CID 166100697) has the molecular formula C21H33F3N4O and a molecular weight of 414.52 g/mol. Its IUPAC name is ethane;N-methylpyrimidin-2-amine;3-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidine.

Molecular Properties

Compound Nameethane;N-methylpyrimidin-2-amine;3-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidine
PubChem CID166100697
Molecular FormulaC21H33F3N4O
Molecular Weight414.52 g/mol
Exact Mass414.26
IUPAC Nameethane;N-methylpyrimidin-2-amine;3-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidine
SMILESCC.CC.CNc1ncccn1.FC(F)(F)c1ccc(COC2CCNC2)cc1
InChIInChI=1S/C12H14F3NO.C5H7N3.2C2H6/c13-12(14,15)10-3-1-9(2-4-10)8-17-11-5-6-16-7-11;1-6-5-7-3-2-4-8-5;2*1-2/h1-4,11,16H,5-8H2;2-4H,1H3,(H,6,7,8);2*1-2H3
InChIKeyCCCWUBREUBTZSO-UHFFFAOYSA-N
XLogP5.15
TPSA59.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.52
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze ethane;N-methylpyrimidin-2-amine;3-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4-methylphenyl)methyl (4R)-3,3-difluoro-4-[(pyrimidin-2-ylamino)methyl]piperidine-1-carboxylate
CID 124107516
(4-ethylphenyl)methyl (4R)-3,3-difluoro-4-[(pyrimidin-2-ylamino)methyl]piperidine-1-carboxylate
CID 134543785
[4-(difluoromethyl)phenyl]methyl (4R)-3,3-difluoro-4-[(pyrimidin-2-ylamino)methyl]piperidine-1-carboxylate
CID 139530278
US9205085, Msx-208
CID 58757234
US9790230, Example 23
CID 129115602
US9790230, Example 31
CID 129115610
[4-(difluoromethyl)phenyl]methyl (4S)-3,3-difluoro-4-[(pyrimidin-2-ylamino)methyl]piperidine-1-carboxylate
CID 134542888
(4-methylphenyl)methyl (4R)-3,3-difluoro-4-[(pyrimidin-4-ylamino)methyl]piperidine-1-carboxylate
CID 134543015
(4-methylphenyl)methyl (4S)-3,3-difluoro-4-[(pyrimidin-2-ylamino)methyl]piperidine-1-carboxylate
CID 134543274
2-fluoro-1-[(3R,4R)-3-(pyrimidin-2-ylamino)-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one
CID 164517031
1-[4-Pyrimidin-2-yl-6-[[4-(trifluoromethyl)phenyl]methoxy]-1,4-diazepan-1-yl]prop-2-en-1-one
CID 166100749
1-[(3R,4R)-3-(pyrimidin-2-ylamino)-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one
CID 166101064

Frequently Asked Questions

What is the IUPAC name of ethane;N-methylpyrimidin-2-amine;3-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidine?
The IUPAC name of ethane;N-methylpyrimidin-2-amine;3-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidine (CID 166100697) is ethane;N-methylpyrimidin-2-amine;3-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidine.
What is the SMILES notation for ethane;N-methylpyrimidin-2-amine;3-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidine?
The canonical SMILES for ethane;N-methylpyrimidin-2-amine;3-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidine is CC.CC.CNc1ncccn1.FC(F)(F)c1ccc(COC2CCNC2)cc1.
What is the InChIKey of ethane;N-methylpyrimidin-2-amine;3-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidine?
The InChIKey is CCCWUBREUBTZSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3NO.C5H7N3.2C2H6/c13-12(14,15)10-3-1-9(2-4-10)8-17-11-5-6-16-7-11;1-6-5-7-3-2-4-8-5;2*1-2/h1-4,11,16H,5-8H2;2-4H,1H3,(H,6,7,8);2*1-2H3.
What are the key properties of ethane;N-methylpyrimidin-2-amine;3-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidine?
ethane;N-methylpyrimidin-2-amine;3-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidine has a molecular weight of 414.52 g/mol, XLogP of 5.15, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-methylpyrimidin-2-amine;3-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidine is sourced from PubChem (CID 166100697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).