7-(4-bromophenyl)-2-[4-(dimethylamino)phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

C21H21BrN6O — CID 135759256

About 7-(4-bromophenyl)-2-[4-(dimethylamino)phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

7-(4-bromophenyl)-2-[4-(dimethylamino)phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135759256) has the molecular formula C21H21BrN6O and a molecular weight of 453.34 g/mol. Its IUPAC name is 7-(4-bromophenyl)-2-[4-(dimethylamino)phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: 7-(4-bromophenyl)-2-[4-(dimethylamino)phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• PubChem CID: 135759256
• Molecular Formula: C21H21BrN6O
• Molecular Weight: 453.34 g/mol
• Exact Mass: 452.10
• IUPAC Name: 7-(4-bromophenyl)-2-[4-(dimethylamino)phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• SMILES: CC1=C(C(N)=O)C(c2ccc(Br)cc2)n2nc(-c3ccc(N(C)C)cc3)nc2N1
• InChI: InChI=1S/C21H21BrN6O/c1-12-17(19(23)29)18(13-4-8-15(22)9-5-13)28-21(24-12)25-20(26-28)14-6-10-16(11-7-14)27(2)3/h4-11,18H,1-3H3,(H2,23,29)(H,24,25,26)
• InChIKey: MBVGLOOEGPXXBI-UHFFFAOYSA-N
• XLogP: 3.55
• TPSA: 89.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	453.34
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 7-(4-bromophenyl)-2-[4-(dimethylamino)phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 135759256) is 7-(4-bromophenyl)-2-[4-(dimethylamino)phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

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

The canonical SMILES for 7-(4-bromophenyl)-2-[4-(dimethylamino)phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is CC1=C(C(N)=O)C(c2ccc(Br)cc2)n2nc(-c3ccc(N(C)C)cc3)nc2N1.

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

The InChIKey is MBVGLOOEGPXXBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrN6O/c1-12-17(19(23)29)18(13-4-8-15(22)9-5-13)28-21(24-12)25-20(26-28)14-6-10-16(11-7-14)27(2)3/h4-11,18H,1-3H3,(H2,23,29)(H,24,25,26).

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

7-(4-bromophenyl)-2-[4-(dimethylamino)phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 453.34 g/mol, XLogP of 3.55, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(4-bromophenyl)-2-[4-(dimethylamino)phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135759256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).