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

C19H23FN6O — CID 109431821

IUPAC1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-2-methylguanidine
SMILESC/N=C(/NCc1ccc(-n2ccnc2C)c(F)c1)NCc1nc(C)c(C)o1
InChIInChI=1S/C19H23FN6O/c1-12-13(2)27-18(25-12)11-24-19(21-4)23-10-15-5-6-17(16(20)9-15)26-8-7-22-14(26)3/h5-9H,10-11H2,1-4H3,(H2,21,23,24)
InChIKeyWVAKLZZHDYQSNE-UHFFFAOYSA-N
MW370.43 g/mol
LogP2.79
Rot. Bonds5

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

1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-2-methylguanidine (PubChem CID 109431821) has the molecular formula C19H23FN6O and a molecular weight of 370.43 g/mol. Its IUPAC name is 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-2-methylguanidine
PubChem CID109431821
Molecular FormulaC19H23FN6O
Molecular Weight370.43 g/mol
Exact Mass370.19
IUPAC Name1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-2-methylguanidine
SMILESC/N=C(/NCc1ccc(-n2ccnc2C)c(F)c1)NCc1nc(C)c(C)o1
InChIInChI=1S/C19H23FN6O/c1-12-13(2)27-18(25-12)11-24-19(21-4)23-10-15-5-6-17(16(20)9-15)26-8-7-22-14(26)3/h5-9H,10-11H2,1-4H3,(H2,21,23,24)
InChIKeyWVAKLZZHDYQSNE-UHFFFAOYSA-N
XLogP2.79
TPSA80.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.43
LogP ≤ 52.79
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-(2-methylimidazol-1-yl)phenyl]methyl]-2-methylguanidine?
The IUPAC name of 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-2-methylguanidine (CID 109431821) is 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-2-methylguanidine.
What is the SMILES notation for 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-2-methylguanidine?
The canonical SMILES for 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-2-methylguanidine is C/N=C(/NCc1ccc(-n2ccnc2C)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-(2-methylimidazol-1-yl)phenyl]methyl]-2-methylguanidine?
The InChIKey is WVAKLZZHDYQSNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23FN6O/c1-12-13(2)27-18(25-12)11-24-19(21-4)23-10-15-5-6-17(16(20)9-15)26-8-7-22-14(26)3/h5-9H,10-11H2,1-4H3,(H2,21,23,24).
What are the key properties of 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-2-methylguanidine?
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-2-methylguanidine has a molecular weight of 370.43 g/mol, XLogP of 2.79, 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-(2-methylimidazol-1-yl)phenyl]methyl]-2-methylguanidine is sourced from PubChem (CID 109431821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).