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

C25H27FN6O — CID 53320673

IUPAC8-[1-(4-fluorophenyl)propyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrimidine
SMILESCCC(c1ccc(F)cc1)N1CCCn2c(-c3ccc(-n4cnc(C)c4)c(OC)c3)nnc21
InChIInChI=1S/C25H27FN6O/c1-4-21(18-6-9-20(26)10-7-18)31-12-5-13-32-24(28-29-25(31)32)19-8-11-22(23(14-19)33-3)30-15-17(2)27-16-30/h6-11,14-16,21H,4-5,12-13H2,1-3H3
InChIKeyJMVURCVWINMKHM-UHFFFAOYSA-N
MW446.53 g/mol
LogP4.95
Rot. Bonds6

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

8-[1-(4-fluorophenyl)propyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrimidine (PubChem CID 53320673) has the molecular formula C25H27FN6O and a molecular weight of 446.53 g/mol. Its IUPAC name is 8-[1-(4-fluorophenyl)propyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrimidine.

Molecular Properties

Compound Name8-[1-(4-fluorophenyl)propyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrimidine
PubChem CID53320673
Molecular FormulaC25H27FN6O
Molecular Weight446.53 g/mol
Exact Mass446.22
IUPAC Name8-[1-(4-fluorophenyl)propyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrimidine
SMILESCCC(c1ccc(F)cc1)N1CCCn2c(-c3ccc(-n4cnc(C)c4)c(OC)c3)nnc21
InChIInChI=1S/C25H27FN6O/c1-4-21(18-6-9-20(26)10-7-18)31-12-5-13-32-24(28-29-25(31)32)19-8-11-22(23(14-19)33-3)30-15-17(2)27-16-30/h6-11,14-16,21H,4-5,12-13H2,1-3H3
InChIKeyJMVURCVWINMKHM-UHFFFAOYSA-N
XLogP4.95
TPSA61.00 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.53
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of 8-[1-(4-fluorophenyl)propyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrimidine?
The IUPAC name of 8-[1-(4-fluorophenyl)propyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrimidine (CID 53320673) is 8-[1-(4-fluorophenyl)propyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrimidine.
What is the SMILES notation for 8-[1-(4-fluorophenyl)propyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrimidine?
The canonical SMILES for 8-[1-(4-fluorophenyl)propyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrimidine is CCC(c1ccc(F)cc1)N1CCCn2c(-c3ccc(-n4cnc(C)c4)c(OC)c3)nnc21.
What is the InChIKey of 8-[1-(4-fluorophenyl)propyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrimidine?
The InChIKey is JMVURCVWINMKHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN6O/c1-4-21(18-6-9-20(26)10-7-18)31-12-5-13-32-24(28-29-25(31)32)19-8-11-22(23(14-19)33-3)30-15-17(2)27-16-30/h6-11,14-16,21H,4-5,12-13H2,1-3H3.
What are the key properties of 8-[1-(4-fluorophenyl)propyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrimidine?
8-[1-(4-fluorophenyl)propyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrimidine has a molecular weight of 446.53 g/mol, XLogP of 4.95, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[1-(4-fluorophenyl)propyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrimidine is sourced from PubChem (CID 53320673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).