N-[2-methyl-2-[3-(trifluoromethyl)phenyl]propyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide

C15H21F3IN3 — CID 110935350

IUPACN-[2-methyl-2-[3-(trifluoromethyl)phenyl]propyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide
SMILESCC(C)(CNC1=NCCCN1)c1cccc(C(F)(F)F)c1.I
InChIInChI=1S/C15H20F3N3.HI/c1-14(2,10-21-13-19-7-4-8-20-13)11-5-3-6-12(9-11)15(16,17)18;/h3,5-6,9H,4,7-8,10H2,1-2H3,(H2,19,20,21);1H
InChIKeyLGGMLBMQDHCCCM-UHFFFAOYSA-N
MW427.25 g/mol
LogP3.54
Rot. Bonds3

About N-[2-methyl-2-[3-(trifluoromethyl)phenyl]propyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide

N-[2-methyl-2-[3-(trifluoromethyl)phenyl]propyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide (PubChem CID 110935350) has the molecular formula C15H21F3IN3 and a molecular weight of 427.25 g/mol. Its IUPAC name is N-[2-methyl-2-[3-(trifluoromethyl)phenyl]propyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide.

Molecular Properties

Compound NameN-[2-methyl-2-[3-(trifluoromethyl)phenyl]propyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide
PubChem CID110935350
Molecular FormulaC15H21F3IN3
Molecular Weight427.25 g/mol
Exact Mass427.07
IUPAC NameN-[2-methyl-2-[3-(trifluoromethyl)phenyl]propyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide
SMILESCC(C)(CNC1=NCCCN1)c1cccc(C(F)(F)F)c1.I
InChIInChI=1S/C15H20F3N3.HI/c1-14(2,10-21-13-19-7-4-8-20-13)11-5-3-6-12(9-11)15(16,17)18;/h3,5-6,9H,4,7-8,10H2,1-2H3,(H2,19,20,21);1H
InChIKeyLGGMLBMQDHCCCM-UHFFFAOYSA-N
XLogP3.54
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.25
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N-[2-[3-(trifluoromethyl)phenoxy]ethyl]-1,4,5,6-tetrahydropyrimidin-2-amine
CID 110917072
N-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide
CID 110925323
N-[[2-methoxy-6-(trifluoromethoxy)phenyl]methyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide
CID 120967403
N-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1H-imidazol-2-amine;hydrochloride
CID 117069141
N-[3-(3-fluorophenyl)prop-2-ynyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide
CID 120770571
N'-(1,4,5,6-tetrahydropyrimidin-2-yl)-N-[3-(trifluoromethyl)-2-pyridinyl]ethane-1,2-diamine
CID 110917251
N-[2-methyl-2-[3-(trifluoromethyl)phenyl]propyl]-2-morpholin-3-ylcyclopentan-1-amine
CID 120915869
N-[2-(2,6-dichlorophenyl)propyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide
CID 110928130
2-amino-2-phenyl-2-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)-5-(trifluoromethyl)phenyl]acetaldehyde
CID 173309221
N-[2-methyl-2-[3-(trifluoromethyl)phenyl]propyl]piperidine-2-carboxamide;hydrochloride
CID 119316485
N-[(6-methyl-2-pyridinyl)methyl]-1,4,5,6-tetrahydropyrimidin-2-amine
CID 110916500
N-(2-methyl-2-thiophen-2-ylpropyl)-4,5-dihydro-1H-imidazol-2-amine
CID 115627646

Frequently Asked Questions

What is the IUPAC name of N-[2-methyl-2-[3-(trifluoromethyl)phenyl]propyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide?
The IUPAC name of N-[2-methyl-2-[3-(trifluoromethyl)phenyl]propyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide (CID 110935350) is N-[2-methyl-2-[3-(trifluoromethyl)phenyl]propyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide.
What is the SMILES notation for N-[2-methyl-2-[3-(trifluoromethyl)phenyl]propyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide?
The canonical SMILES for N-[2-methyl-2-[3-(trifluoromethyl)phenyl]propyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide is CC(C)(CNC1=NCCCN1)c1cccc(C(F)(F)F)c1.I.
What is the InChIKey of N-[2-methyl-2-[3-(trifluoromethyl)phenyl]propyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide?
The InChIKey is LGGMLBMQDHCCCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F3N3.HI/c1-14(2,10-21-13-19-7-4-8-20-13)11-5-3-6-12(9-11)15(16,17)18;/h3,5-6,9H,4,7-8,10H2,1-2H3,(H2,19,20,21);1H.
What are the key properties of N-[2-methyl-2-[3-(trifluoromethyl)phenyl]propyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide?
N-[2-methyl-2-[3-(trifluoromethyl)phenyl]propyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide has a molecular weight of 427.25 g/mol, XLogP of 3.54, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methyl-2-[3-(trifluoromethyl)phenyl]propyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide is sourced from PubChem (CID 110935350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).