7-[5-bromo-2-(difluoromethoxy)phenyl]-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

C21H18BrF2N5O3 — CID 135656917

About 7-[5-bromo-2-(difluoromethoxy)phenyl]-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

7-[5-bromo-2-(difluoromethoxy)phenyl]-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135656917) has the molecular formula C21H18BrF2N5O3 and a molecular weight of 506.31 g/mol. Its IUPAC name is 7-[5-bromo-2-(difluoromethoxy)phenyl]-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: 7-[5-bromo-2-(difluoromethoxy)phenyl]-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• PubChem CID: 135656917
• Molecular Formula: C21H18BrF2N5O3
• Molecular Weight: 506.31 g/mol
• Exact Mass: 505.06
• IUPAC Name: 7-[5-bromo-2-(difluoromethoxy)phenyl]-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• SMILES: COc1ccccc1NC(=O)C1=C(C)Nc2ncnn2C1c1cc(Br)ccc1OC(F)F
• InChI: InChI=1S/C21H18BrF2N5O3/c1-11-17(19(30)28-14-5-3-4-6-16(14)31-2)18(29-21(27-11)25-10-26-29)13-9-12(22)7-8-15(13)32-20(23)24/h3-10,18,20H,1-2H3,(H,28,30)(H,25,26,27)
• InChIKey: YNRDYFKOUVWKGU-UHFFFAOYSA-N
• XLogP: 4.58
• TPSA: 90.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.31
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 7-[5-bromo-2-(difluoromethoxy)phenyl]-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

The IUPAC name of 7-[5-bromo-2-(difluoromethoxy)phenyl]-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 135656917) is 7-[5-bromo-2-(difluoromethoxy)phenyl]-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

What is the SMILES notation for 7-[5-bromo-2-(difluoromethoxy)phenyl]-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

The canonical SMILES for 7-[5-bromo-2-(difluoromethoxy)phenyl]-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is COc1ccccc1NC(=O)C1=C(C)Nc2ncnn2C1c1cc(Br)ccc1OC(F)F.

What is the InChIKey of 7-[5-bromo-2-(difluoromethoxy)phenyl]-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

The InChIKey is YNRDYFKOUVWKGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrF2N5O3/c1-11-17(19(30)28-14-5-3-4-6-16(14)31-2)18(29-21(27-11)25-10-26-29)13-9-12(22)7-8-15(13)32-20(23)24/h3-10,18,20H,1-2H3,(H,28,30)(H,25,26,27).

What are the key properties of 7-[5-bromo-2-(difluoromethoxy)phenyl]-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

7-[5-bromo-2-(difluoromethoxy)phenyl]-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 506.31 g/mol, XLogP of 4.58, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[5-bromo-2-(difluoromethoxy)phenyl]-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135656917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).