1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine

C13H18F2N6O — CID 109428479

IUPAC1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine
SMILESC/N=C(/NCc1nc(C)c(C)o1)NCc1nccn1C(F)F
InChIInChI=1S/C13H18F2N6O/c1-8-9(2)22-11(20-8)7-19-13(16-3)18-6-10-17-4-5-21(10)12(14)15/h4-5,12H,6-7H2,1-3H3,(H2,16,18,19)
InChIKeyKPZIERWVXPBEEH-UHFFFAOYSA-N
MW312.32 g/mol
LogP1.75
Rot. Bonds5

About 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine

1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine (PubChem CID 109428479) has the molecular formula C13H18F2N6O and a molecular weight of 312.32 g/mol. Its IUPAC name is 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine
PubChem CID109428479
Molecular FormulaC13H18F2N6O
Molecular Weight312.32 g/mol
Exact Mass312.15
IUPAC Name1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine
SMILESC/N=C(/NCc1nc(C)c(C)o1)NCc1nccn1C(F)F
InChIInChI=1S/C13H18F2N6O/c1-8-9(2)22-11(20-8)7-19-13(16-3)18-6-10-17-4-5-21(10)12(14)15/h4-5,12H,6-7H2,1-3H3,(H2,16,18,19)
InChIKeyKPZIERWVXPBEEH-UHFFFAOYSA-N
XLogP1.75
TPSA80.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.32
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-(3-Imidazol-1-yl-propylamino)-2-isopropyl-oxazole-4-carbonitrile
CID 646252
2-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-ylmethyl)-4,5-dimethyl-1,3-oxazole
CID 86774834
2-(2,4-Dimethyl-1,3-oxazol-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]imidazol-4-amine
CID 178259757
1-[1-(difluoromethyl)imidazol-2-yl]-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]methanamine
CID 102673203
2-[[1-(Difluoromethyl)imidazol-2-yl]methyl]-1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine
CID 109430561
2-[(4,5-Dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine;hydroiodide
CID 109431932
2-[(4,5-Dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine
CID 109431933
1-[(5-Tert-butyl-1,3-oxazol-2-yl)methyl]-2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-ethylguanidine
CID 111592639
1-[(5-Tert-butyl-1,3-oxazol-2-yl)methyl]-3-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methylguanidine
CID 111593185
N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-(5-methyl-1,3-oxazol-2-yl)ethanamine
CID 113429100
1-[1-(difluoromethyl)imidazol-2-yl]-N-[(5-ethyl-1,3-oxazol-2-yl)methyl]methanamine
CID 113797245
1-[1-(difluoromethyl)imidazol-2-yl]-N-[(5-methyl-1,3-oxazol-2-yl)methyl]methanamine
CID 113797299

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine?
The IUPAC name of 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine (CID 109428479) is 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine.
What is the SMILES notation for 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine?
The canonical SMILES for 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine is C/N=C(/NCc1nc(C)c(C)o1)NCc1nccn1C(F)F.
What is the InChIKey of 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine?
The InChIKey is KPZIERWVXPBEEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F2N6O/c1-8-9(2)22-11(20-8)7-19-13(16-3)18-6-10-17-4-5-21(10)12(14)15/h4-5,12H,6-7H2,1-3H3,(H2,16,18,19).
What are the key properties of 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine?
1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine has a molecular weight of 312.32 g/mol, XLogP of 1.75, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine is sourced from PubChem (CID 109428479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).