cyclohexyl (7R)-7-(5-bromo-2-fluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

C19H20BrFN4O2 — CID 136824269

About cyclohexyl (7R)-7-(5-bromo-2-fluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

cyclohexyl (7R)-7-(5-bromo-2-fluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 136824269) has the molecular formula C19H20BrFN4O2 and a molecular weight of 435.30 g/mol. Its IUPAC name is cyclohexyl (7R)-7-(5-bromo-2-fluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: cyclohexyl (7R)-7-(5-bromo-2-fluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• PubChem CID: 136824269
• Molecular Formula: C19H20BrFN4O2
• Molecular Weight: 435.30 g/mol
• Exact Mass: 434.08
• IUPAC Name: cyclohexyl (7R)-7-(5-bromo-2-fluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• SMILES: CC1=C(C(=O)OC2CCCCC2)[C@H](c2cc(Br)ccc2F)n2ncnc2N1
• InChI: InChI=1S/C19H20BrFN4O2/c1-11-16(18(26)27-13-5-3-2-4-6-13)17(25-19(24-11)22-10-23-25)14-9-12(20)7-8-15(14)21/h7-10,13,17H,2-6H2,1H3,(H,22,23,24)/t17-/m0/s1
• InChIKey: RURARUKYZNRSKH-KRWDZBQOSA-N
• XLogP: 4.34
• TPSA: 69.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	435.30
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of cyclohexyl (7R)-7-(5-bromo-2-fluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

The IUPAC name of cyclohexyl (7R)-7-(5-bromo-2-fluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 136824269) is cyclohexyl (7R)-7-(5-bromo-2-fluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

What is the SMILES notation for cyclohexyl (7R)-7-(5-bromo-2-fluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

The canonical SMILES for cyclohexyl (7R)-7-(5-bromo-2-fluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is CC1=C(C(=O)OC2CCCCC2)[C@H](c2cc(Br)ccc2F)n2ncnc2N1.

What is the InChIKey of cyclohexyl (7R)-7-(5-bromo-2-fluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

The InChIKey is RURARUKYZNRSKH-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H20BrFN4O2/c1-11-16(18(26)27-13-5-3-2-4-6-13)17(25-19(24-11)22-10-23-25)14-9-12(20)7-8-15(14)21/h7-10,13,17H,2-6H2,1H3,(H,22,23,24)/t17-/m0/s1.

What are the key properties of cyclohexyl (7R)-7-(5-bromo-2-fluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

cyclohexyl (7R)-7-(5-bromo-2-fluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 435.30 g/mol, XLogP of 4.34, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for cyclohexyl (7R)-7-(5-bromo-2-fluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 136824269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).