2-(4-fluorophenyl)-1-[3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrimidin-8-yl]propan-1-one

C25H25FN6O2 — CID 53323319

IUPAC2-(4-fluorophenyl)-1-[3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrimidin-8-yl]propan-1-one
SMILESCOc1cc(-c2nnc3n2CCCN3C(=O)C(C)c2ccc(F)cc2)ccc1-n1cnc(C)c1
InChIInChI=1S/C25H25FN6O2/c1-16-14-30(15-27-16)21-10-7-19(13-22(21)34-3)23-28-29-25-31(23)11-4-12-32(25)24(33)17(2)18-5-8-20(26)9-6-18/h5-10,13-15,17H,4,11-12H2,1-3H3
InChIKeyWWWLJBQIXHMFLT-UHFFFAOYSA-N
MW460.51 g/mol
LogP4.13
Rot. Bonds5

About 2-(4-fluorophenyl)-1-[3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrimidin-8-yl]propan-1-one

2-(4-fluorophenyl)-1-[3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrimidin-8-yl]propan-1-one (PubChem CID 53323319) has the molecular formula C25H25FN6O2 and a molecular weight of 460.51 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-1-[3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrimidin-8-yl]propan-1-one.

Molecular Properties

Compound Name2-(4-fluorophenyl)-1-[3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrimidin-8-yl]propan-1-one
PubChem CID53323319
Molecular FormulaC25H25FN6O2
Molecular Weight460.51 g/mol
Exact Mass460.20
IUPAC Name2-(4-fluorophenyl)-1-[3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrimidin-8-yl]propan-1-one
SMILESCOc1cc(-c2nnc3n2CCCN3C(=O)C(C)c2ccc(F)cc2)ccc1-n1cnc(C)c1
InChIInChI=1S/C25H25FN6O2/c1-16-14-30(15-27-16)21-10-7-19(13-22(21)34-3)23-28-29-25-31(23)11-4-12-32(25)24(33)17(2)18-5-8-20(26)9-6-18/h5-10,13-15,17H,4,11-12H2,1-3H3
InChIKeyWWWLJBQIXHMFLT-UHFFFAOYSA-N
XLogP4.13
TPSA78.07 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.51
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-(4-fluorophenyl)-1-[3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrimidin-8-yl]propan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-1-[3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrimidin-8-yl]propan-1-one?
The IUPAC name of 2-(4-fluorophenyl)-1-[3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrimidin-8-yl]propan-1-one (CID 53323319) is 2-(4-fluorophenyl)-1-[3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrimidin-8-yl]propan-1-one.
What is the SMILES notation for 2-(4-fluorophenyl)-1-[3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrimidin-8-yl]propan-1-one?
The canonical SMILES for 2-(4-fluorophenyl)-1-[3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrimidin-8-yl]propan-1-one is COc1cc(-c2nnc3n2CCCN3C(=O)C(C)c2ccc(F)cc2)ccc1-n1cnc(C)c1.
What is the InChIKey of 2-(4-fluorophenyl)-1-[3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrimidin-8-yl]propan-1-one?
The InChIKey is WWWLJBQIXHMFLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN6O2/c1-16-14-30(15-27-16)21-10-7-19(13-22(21)34-3)23-28-29-25-31(23)11-4-12-32(25)24(33)17(2)18-5-8-20(26)9-6-18/h5-10,13-15,17H,4,11-12H2,1-3H3.
What are the key properties of 2-(4-fluorophenyl)-1-[3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrimidin-8-yl]propan-1-one?
2-(4-fluorophenyl)-1-[3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrimidin-8-yl]propan-1-one has a molecular weight of 460.51 g/mol, XLogP of 4.13, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-1-[3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrimidin-8-yl]propan-1-one is sourced from PubChem (CID 53323319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).