5-amino-2-[(2,5-dimethyl-1,3-oxazol-4-yl)methyl]-7-(4-fluorophenyl)-8-(1-hydroxy-2,6-dimethylpyridin-1-ium-4-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-3-one

C24H23FN7O3+ — CID 166760071

IUPAC5-amino-2-[(2,5-dimethyl-1,3-oxazol-4-yl)methyl]-7-(4-fluorophenyl)-8-(1-hydroxy-2,6-dimethylpyridin-1-ium-4-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESCc1nc(Cn2nc3c(-c4cc(C)[n+](O)c(C)c4)c(-c4ccc(F)cc4)nc(N)n3c2=O)c(C)o1
InChIInChI=1S/C24H22FN7O3/c1-12-9-17(10-13(2)32(12)34)20-21(16-5-7-18(25)8-6-16)28-23(26)31-22(20)29-30(24(31)33)11-19-14(3)35-15(4)27-19/h5-10,26,34H,11H2,1-4H3/p+1
InChIKeyLBPIQMZMDYEYOB-UHFFFAOYSA-O
MW476.49 g/mol
LogP2.74
Rot. Bonds4

About 5-amino-2-[(2,5-dimethyl-1,3-oxazol-4-yl)methyl]-7-(4-fluorophenyl)-8-(1-hydroxy-2,6-dimethylpyridin-1-ium-4-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-3-one

5-amino-2-[(2,5-dimethyl-1,3-oxazol-4-yl)methyl]-7-(4-fluorophenyl)-8-(1-hydroxy-2,6-dimethylpyridin-1-ium-4-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (PubChem CID 166760071) has the molecular formula C24H23FN7O3+ and a molecular weight of 476.49 g/mol. Its IUPAC name is 5-amino-2-[(2,5-dimethyl-1,3-oxazol-4-yl)methyl]-7-(4-fluorophenyl)-8-(1-hydroxy-2,6-dimethylpyridin-1-ium-4-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.

Molecular Properties

Compound Name5-amino-2-[(2,5-dimethyl-1,3-oxazol-4-yl)methyl]-7-(4-fluorophenyl)-8-(1-hydroxy-2,6-dimethylpyridin-1-ium-4-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
PubChem CID166760071
Molecular FormulaC24H23FN7O3+
Molecular Weight476.49 g/mol
Exact Mass476.18
IUPAC Name5-amino-2-[(2,5-dimethyl-1,3-oxazol-4-yl)methyl]-7-(4-fluorophenyl)-8-(1-hydroxy-2,6-dimethylpyridin-1-ium-4-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESCc1nc(Cn2nc3c(-c4cc(C)[n+](O)c(C)c4)c(-c4ccc(F)cc4)nc(N)n3c2=O)c(C)o1
InChIInChI=1S/C24H22FN7O3/c1-12-9-17(10-13(2)32(12)34)20-21(16-5-7-18(25)8-6-16)28-23(26)31-22(20)29-30(24(31)33)11-19-14(3)35-15(4)27-19/h5-10,26,34H,11H2,1-4H3/p+1
InChIKeyLBPIQMZMDYEYOB-UHFFFAOYSA-O
XLogP2.74
TPSA128.35 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.49
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-amino-2-[(2,5-dimethyl-1,3-oxazol-4-yl)methyl]-7-(4-fluorophenyl)-8-(1-hydroxy-2,6-dimethylpyridin-1-ium-4-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The IUPAC name of 5-amino-2-[(2,5-dimethyl-1,3-oxazol-4-yl)methyl]-7-(4-fluorophenyl)-8-(1-hydroxy-2,6-dimethylpyridin-1-ium-4-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (CID 166760071) is 5-amino-2-[(2,5-dimethyl-1,3-oxazol-4-yl)methyl]-7-(4-fluorophenyl)-8-(1-hydroxy-2,6-dimethylpyridin-1-ium-4-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.
What is the SMILES notation for 5-amino-2-[(2,5-dimethyl-1,3-oxazol-4-yl)methyl]-7-(4-fluorophenyl)-8-(1-hydroxy-2,6-dimethylpyridin-1-ium-4-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The canonical SMILES for 5-amino-2-[(2,5-dimethyl-1,3-oxazol-4-yl)methyl]-7-(4-fluorophenyl)-8-(1-hydroxy-2,6-dimethylpyridin-1-ium-4-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is Cc1nc(Cn2nc3c(-c4cc(C)[n+](O)c(C)c4)c(-c4ccc(F)cc4)nc(N)n3c2=O)c(C)o1.
What is the InChIKey of 5-amino-2-[(2,5-dimethyl-1,3-oxazol-4-yl)methyl]-7-(4-fluorophenyl)-8-(1-hydroxy-2,6-dimethylpyridin-1-ium-4-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The InChIKey is LBPIQMZMDYEYOB-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H22FN7O3/c1-12-9-17(10-13(2)32(12)34)20-21(16-5-7-18(25)8-6-16)28-23(26)31-22(20)29-30(24(31)33)11-19-14(3)35-15(4)27-19/h5-10,26,34H,11H2,1-4H3/p+1.
What are the key properties of 5-amino-2-[(2,5-dimethyl-1,3-oxazol-4-yl)methyl]-7-(4-fluorophenyl)-8-(1-hydroxy-2,6-dimethylpyridin-1-ium-4-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
5-amino-2-[(2,5-dimethyl-1,3-oxazol-4-yl)methyl]-7-(4-fluorophenyl)-8-(1-hydroxy-2,6-dimethylpyridin-1-ium-4-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-3-one has a molecular weight of 476.49 g/mol, XLogP of 2.74, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-[(2,5-dimethyl-1,3-oxazol-4-yl)methyl]-7-(4-fluorophenyl)-8-(1-hydroxy-2,6-dimethylpyridin-1-ium-4-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is sourced from PubChem (CID 166760071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).