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

C18H21FN6O — CID 109430871

IUPAC1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-2-methylguanidine
SMILESC/N=C(/NCc1ccc(-n2ccnc2)c(F)c1)NCc1nc(C)c(C)o1
InChIInChI=1S/C18H21FN6O/c1-12-13(2)26-17(24-12)10-23-18(20-3)22-9-14-4-5-16(15(19)8-14)25-7-6-21-11-25/h4-8,11H,9-10H2,1-3H3,(H2,20,22,23)
InChIKeyFRNGYUCTAUVPST-UHFFFAOYSA-N
MW356.41 g/mol
LogP2.48
Rot. Bonds5

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

1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-2-methylguanidine (PubChem CID 109430871) has the molecular formula C18H21FN6O and a molecular weight of 356.41 g/mol. Its IUPAC name is 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-2-methylguanidine
PubChem CID109430871
Molecular FormulaC18H21FN6O
Molecular Weight356.41 g/mol
Exact Mass356.18
IUPAC Name1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-2-methylguanidine
SMILESC/N=C(/NCc1ccc(-n2ccnc2)c(F)c1)NCc1nc(C)c(C)o1
InChIInChI=1S/C18H21FN6O/c1-12-13(2)26-17(24-12)10-23-18(20-3)22-9-14-4-5-16(15(19)8-14)25-7-6-21-11-25/h4-8,11H,9-10H2,1-3H3,(H2,20,22,23)
InChIKeyFRNGYUCTAUVPST-UHFFFAOYSA-N
XLogP2.48
TPSA80.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.41
LogP ≤ 52.48
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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Frequently Asked Questions

What is the IUPAC name of 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-2-methylguanidine?
The IUPAC name of 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-2-methylguanidine (CID 109430871) is 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-2-methylguanidine.
What is the SMILES notation for 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-2-methylguanidine?
The canonical SMILES for 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-2-methylguanidine is C/N=C(/NCc1ccc(-n2ccnc2)c(F)c1)NCc1nc(C)c(C)o1.
What is the InChIKey of 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-2-methylguanidine?
The InChIKey is FRNGYUCTAUVPST-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN6O/c1-12-13(2)26-17(24-12)10-23-18(20-3)22-9-14-4-5-16(15(19)8-14)25-7-6-21-11-25/h4-8,11H,9-10H2,1-3H3,(H2,20,22,23).
What are the key properties of 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-2-methylguanidine?
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-2-methylguanidine has a molecular weight of 356.41 g/mol, XLogP of 2.48, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-2-methylguanidine is sourced from PubChem (CID 109430871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).