ethyl (7R)-7-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]-5-propyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

C24H24ClFN4O3 — CID 137140772

About ethyl (7R)-7-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]-5-propyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

ethyl (7R)-7-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]-5-propyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 137140772) has the molecular formula C24H24ClFN4O3 and a molecular weight of 470.93 g/mol. Its IUPAC name is ethyl (7R)-7-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]-5-propyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (7R)-7-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]-5-propyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• PubChem CID: 137140772
• Molecular Formula: C24H24ClFN4O3
• Molecular Weight: 470.93 g/mol
• Exact Mass: 470.15
• IUPAC Name: ethyl (7R)-7-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]-5-propyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• SMILES: CCCC1=C(C(=O)OCC)[C@@H](c2ccc(OCc3c(F)cccc3Cl)cc2)n2ncnc2N1
• InChI: InChI=1S/C24H24ClFN4O3/c1-3-6-20-21(23(31)32-4-2)22(30-24(29-20)27-14-28-30)15-9-11-16(12-10-15)33-13-17-18(25)7-5-8-19(17)26/h5,7-12,14,22H,3-4,6,13H2,1-2H3,(H,27,28,29)/t22-/m1/s1
• InChIKey: UEFUOQWOAGDZQA-JOCHJYFZSA-N
• XLogP: 5.28
• TPSA: 78.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.93
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl (7R)-7-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]-5-propyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (7R)-7-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]-5-propyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 137140772) is ethyl (7R)-7-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]-5-propyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl (7R)-7-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]-5-propyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl (7R)-7-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]-5-propyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is CCCC1=C(C(=O)OCC)[C@@H](c2ccc(OCc3c(F)cccc3Cl)cc2)n2ncnc2N1.

What is the InChIKey of ethyl (7R)-7-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]-5-propyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

The InChIKey is UEFUOQWOAGDZQA-JOCHJYFZSA-N. The full InChI is InChI=1S/C24H24ClFN4O3/c1-3-6-20-21(23(31)32-4-2)22(30-24(29-20)27-14-28-30)15-9-11-16(12-10-15)33-13-17-18(25)7-5-8-19(17)26/h5,7-12,14,22H,3-4,6,13H2,1-2H3,(H,27,28,29)/t22-/m1/s1.

What are the key properties of ethyl (7R)-7-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]-5-propyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

ethyl (7R)-7-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]-5-propyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 470.93 g/mol, XLogP of 5.28, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (7R)-7-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]-5-propyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 137140772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).