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

C17H26F3IN6 — CID 109443520

IUPACN'-methyl-N-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
SMILESC/N=C(\NCCNc1nccc(C(F)(F)F)n1)N1CC2CCCCC2C1.I
InChIInChI=1S/C17H25F3N6.HI/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);1H
InChIKeyBNDCHRFRJXUSQE-UHFFFAOYSA-N
MW498.34 g/mol
LogP3.22
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;hydroiodide

N'-methyl-N-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide (PubChem CID 109443520) has the molecular formula C17H26F3IN6 and a molecular weight of 498.34 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;hydroiodide.

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;hydroiodide
PubChem CID109443520
Molecular FormulaC17H26F3IN6
Molecular Weight498.34 g/mol
Exact Mass498.12
IUPAC NameN'-methyl-N-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
SMILESC/N=C(\NCCNc1nccc(C(F)(F)F)n1)N1CC2CCCCC2C1.I
InChIInChI=1S/C17H25F3N6.HI/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);1H
InChIKeyBNDCHRFRJXUSQE-UHFFFAOYSA-N
XLogP3.22
TPSA65.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.34
LogP ≤ 53.22
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'}, {'alert_name': 'iodine', '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
(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
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
N-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methyl]ethanamine
CID 64585879
3-N-[2-[(2S)-2-aminopyrrolidin-1-yl]prop-2-enyl]-1-N-[4-(trifluoromethyl)pyrimidin-2-yl]adamantane-1,3-diamine
CID 68213638

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;hydroiodide?
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;hydroiodide (CID 109443520) is N'-methyl-N-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide.
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;hydroiodide?
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;hydroiodide is C/N=C(\NCCNc1nccc(C(F)(F)F)n1)N1CC2CCCCC2C1.I.
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;hydroiodide?
The InChIKey is BNDCHRFRJXUSQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25F3N6.HI/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);1H.
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;hydroiodide?
N'-methyl-N-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide has a molecular weight of 498.34 g/mol, XLogP of 3.22, 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;hydroiodide is sourced from PubChem (CID 109443520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).