N-butyl-2-(trifluoromethyl)-3,5-dihydropurin-6-imine

C10H12F3N5 — CID 135747511

IUPACN-butyl-2-(trifluoromethyl)-3,5-dihydropurin-6-imine
SMILESCCCC/N=C1\N=C(C(F)(F)F)NC2=NC=NC21
InChIInChI=1S/C10H12F3N5/c1-2-3-4-14-7-6-8(16-5-15-6)18-9(17-7)10(11,12)13/h5-6H,2-4H2,1H3,(H,14,15,16,17,18)
InChIKeyJLEWUAKULPOORG-UHFFFAOYSA-N
MW259.23 g/mol
LogP1.56
Rot. Bonds3

About N-butyl-2-(trifluoromethyl)-3,5-dihydropurin-6-imine

N-butyl-2-(trifluoromethyl)-3,5-dihydropurin-6-imine (PubChem CID 135747511) has the molecular formula C10H12F3N5 and a molecular weight of 259.23 g/mol. Its IUPAC name is N-butyl-2-(trifluoromethyl)-3,5-dihydropurin-6-imine.

Molecular Properties

Compound NameN-butyl-2-(trifluoromethyl)-3,5-dihydropurin-6-imine
PubChem CID135747511
Molecular FormulaC10H12F3N5
Molecular Weight259.23 g/mol
Exact Mass259.10
IUPAC NameN-butyl-2-(trifluoromethyl)-3,5-dihydropurin-6-imine
SMILESCCCC/N=C1\N=C(C(F)(F)F)NC2=NC=NC21
InChIInChI=1S/C10H12F3N5/c1-2-3-4-14-7-6-8(16-5-15-6)18-9(17-7)10(11,12)13/h5-6H,2-4H2,1H3,(H,14,15,16,17,18)
InChIKeyJLEWUAKULPOORG-UHFFFAOYSA-N
XLogP1.56
TPSA61.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.23
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(5,5-difluoro-4,6-dihydro-1H-pyrimidin-2-yl)ethyl]methanimine
CID 162610072
N-ethyl-2-(trifluoromethyl)-3,5-dihydropurin-6-imine
CID 135747512
N-butyl-2-chloro-3,5-dihydropurin-6-imine
CID 135754497
2-Butylimino-3,5-dihydropurin-6-amine
CID 135754499
6-Butylimino-3,5-dihydropurin-2-amine
CID 135754503
N-butyl-3,5-dihydropurin-6-imine
CID 135754507
N,8-dimethyl-5,9-dihydropurin-6-imine
CID 135754531

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-(trifluoromethyl)-3,5-dihydropurin-6-imine?
The IUPAC name of N-butyl-2-(trifluoromethyl)-3,5-dihydropurin-6-imine (CID 135747511) is N-butyl-2-(trifluoromethyl)-3,5-dihydropurin-6-imine.
What is the SMILES notation for N-butyl-2-(trifluoromethyl)-3,5-dihydropurin-6-imine?
The canonical SMILES for N-butyl-2-(trifluoromethyl)-3,5-dihydropurin-6-imine is CCCC/N=C1\N=C(C(F)(F)F)NC2=NC=NC21.
What is the InChIKey of N-butyl-2-(trifluoromethyl)-3,5-dihydropurin-6-imine?
The InChIKey is JLEWUAKULPOORG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F3N5/c1-2-3-4-14-7-6-8(16-5-15-6)18-9(17-7)10(11,12)13/h5-6H,2-4H2,1H3,(H,14,15,16,17,18).
What are the key properties of N-butyl-2-(trifluoromethyl)-3,5-dihydropurin-6-imine?
N-butyl-2-(trifluoromethyl)-3,5-dihydropurin-6-imine has a molecular weight of 259.23 g/mol, XLogP of 1.56, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-(trifluoromethyl)-3,5-dihydropurin-6-imine is sourced from PubChem (CID 135747511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).