N'-methyl-N-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide

C17H25F3N6 — CID 109443521

IUPACN'-methyl-N-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide
SMILESC/N=C(\NCCNc1nccc(C(F)(F)F)n1)N1CC2CCCCC2C1
InChIInChI=1S/C17H25F3N6/c1-21-16(26-10-12-4-2-3-5-13(12)11-26)24-9-8-23-15-22-7-6-14(25-15)17(18,19)20/h6-7,12-13H,2-5,8-11H2,1H3,(H,21,24)(H,22,23,25)
InChIKeyXUJQQUMXEYUUOY-UHFFFAOYSA-N
MW370.42 g/mol
LogP2.60
Rot. Bonds4

About N'-methyl-N-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide

N'-methyl-N-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide (PubChem CID 109443521) has the molecular formula C17H25F3N6 and a molecular weight of 370.42 g/mol. Its IUPAC name is N'-methyl-N-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide.

Molecular Properties

Compound NameN'-methyl-N-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide
PubChem CID109443521
Molecular FormulaC17H25F3N6
Molecular Weight370.42 g/mol
Exact Mass370.21
IUPAC NameN'-methyl-N-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide
SMILESC/N=C(\NCCNc1nccc(C(F)(F)F)n1)N1CC2CCCCC2C1
InChIInChI=1S/C17H25F3N6/c1-21-16(26-10-12-4-2-3-5-13(12)11-26)24-9-8-23-15-22-7-6-14(25-15)17(18,19)20/h6-7,12-13H,2-5,8-11H2,1H3,(H,21,24)(H,22,23,25)
InChIKeyXUJQQUMXEYUUOY-UHFFFAOYSA-N
XLogP2.60
TPSA65.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.42
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(2R,3aS,6aS)-2-methyl-1-(4-(trifluoromethyl)pyrimidin-2-yl)-octahydropyrrolo[3,4-b]pyrrole
CID 44412388
(2S,3aS,6aS)-2-methyl-1-(4-(trifluoromethyl)pyrimidin-2-yl)-octahydropyrrolo[3,4-b]pyrrole
CID 44412389
1-[(3aR,4R,7aS)-2-[4-(trifluoromethyl)pyrimidin-2-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]-N,N-dimethylmethanamine
CID 95043512
6,6-dimethyl-N-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]-3-azabicyclo[3.1.0]hexane-3-carboxamide
CID 71868183
(3R,4S)-4-propyl-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-amine
CID 72882415
1-[(3aR,4R,7aS)-2-[4-(trifluoromethyl)pyrimidin-2-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]-N,N-dimethylmethanamine;2,2,2-trifluoroacetic acid
CID 127022195
N-[[(3aS,4R,7aS)-2-(3,3,3-trifluoropropyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]pyrimidin-2-amine
CID 134689073
1-[(3aS,4R,7aS)-2-[4-(trifluoromethyl)pyrimidin-2-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]-N,N-dimethylmethanamine
CID 134689447
2-(3-Piperidin-4-ylpropyl)-4-(trifluoromethyl)pyrimidine
CID 18187469
N-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methyl]propan-2-amine
CID 59586089
N-(2-bicyclo[2.2.1]heptanylmethyl)-4-(trifluoromethyl)pyrimidin-2-amine
CID 62734407
N-methyl-1-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methanamine
CID 64585472

Frequently Asked Questions

What is the IUPAC name of N'-methyl-N-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide?
The IUPAC name of N'-methyl-N-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide (CID 109443521) is N'-methyl-N-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide.
What is the SMILES notation for N'-methyl-N-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide?
The canonical SMILES for N'-methyl-N-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide is C/N=C(\NCCNc1nccc(C(F)(F)F)n1)N1CC2CCCCC2C1.
What is the InChIKey of N'-methyl-N-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide?
The InChIKey is XUJQQUMXEYUUOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25F3N6/c1-21-16(26-10-12-4-2-3-5-13(12)11-26)24-9-8-23-15-22-7-6-14(25-15)17(18,19)20/h6-7,12-13H,2-5,8-11H2,1H3,(H,21,24)(H,22,23,25).
What are the key properties of N'-methyl-N-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide?
N'-methyl-N-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide has a molecular weight of 370.42 g/mol, XLogP of 2.60, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-N-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide is sourced from PubChem (CID 109443521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).