(7R)-7-[5-bromo-2-(difluoromethoxy)phenyl]-5-(4-propan-2-ylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine

C21H19BrF2N4O — CID 136752278

About (7R)-7-[5-bromo-2-(difluoromethoxy)phenyl]-5-(4-propan-2-ylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine

(7R)-7-[5-bromo-2-(difluoromethoxy)phenyl]-5-(4-propan-2-ylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 136752278) has the molecular formula C21H19BrF2N4O and a molecular weight of 461.31 g/mol. Its IUPAC name is (7R)-7-[5-bromo-2-(difluoromethoxy)phenyl]-5-(4-propan-2-ylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

• Compound Name: (7R)-7-[5-bromo-2-(difluoromethoxy)phenyl]-5-(4-propan-2-ylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
• PubChem CID: 136752278
• Molecular Formula: C21H19BrF2N4O
• Molecular Weight: 461.31 g/mol
• Exact Mass: 460.07
• IUPAC Name: (7R)-7-[5-bromo-2-(difluoromethoxy)phenyl]-5-(4-propan-2-ylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
• SMILES: CC(C)c1ccc(C2=C[C@H](c3cc(Br)ccc3OC(F)F)n3ncnc3N2)cc1
• InChI: InChI=1S/C21H19BrF2N4O/c1-12(2)13-3-5-14(6-4-13)17-10-18(28-21(27-17)25-11-26-28)16-9-15(22)7-8-19(16)29-20(23)24/h3-12,18,20H,1-2H3,(H,25,26,27)/t18-/m1/s1
• InChIKey: NOYPMVMWCIWHKI-GOSISDBHSA-N
• XLogP: 5.82
• TPSA: 51.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.31
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (7R)-7-[5-bromo-2-(difluoromethoxy)phenyl]-5-(4-propan-2-ylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?

The IUPAC name of (7R)-7-[5-bromo-2-(difluoromethoxy)phenyl]-5-(4-propan-2-ylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine (CID 136752278) is (7R)-7-[5-bromo-2-(difluoromethoxy)phenyl]-5-(4-propan-2-ylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine.

What is the SMILES notation for (7R)-7-[5-bromo-2-(difluoromethoxy)phenyl]-5-(4-propan-2-ylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?

The canonical SMILES for (7R)-7-[5-bromo-2-(difluoromethoxy)phenyl]-5-(4-propan-2-ylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine is CC(C)c1ccc(C2=C[C@H](c3cc(Br)ccc3OC(F)F)n3ncnc3N2)cc1.

What is the InChIKey of (7R)-7-[5-bromo-2-(difluoromethoxy)phenyl]-5-(4-propan-2-ylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?

The InChIKey is NOYPMVMWCIWHKI-GOSISDBHSA-N. The full InChI is InChI=1S/C21H19BrF2N4O/c1-12(2)13-3-5-14(6-4-13)17-10-18(28-21(27-17)25-11-26-28)16-9-15(22)7-8-19(16)29-20(23)24/h3-12,18,20H,1-2H3,(H,25,26,27)/t18-/m1/s1.

What are the key properties of (7R)-7-[5-bromo-2-(difluoromethoxy)phenyl]-5-(4-propan-2-ylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?

(7R)-7-[5-bromo-2-(difluoromethoxy)phenyl]-5-(4-propan-2-ylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 461.31 g/mol, XLogP of 5.82, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (7R)-7-[5-bromo-2-(difluoromethoxy)phenyl]-5-(4-propan-2-ylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 136752278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).