7-(4-bromophenyl)-2-(3-hydroxypropyl)-5-methylidene-N-pyridin-1-ium-3-yl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

C21H22BrN6O2+ — CID 4149445

About 7-(4-bromophenyl)-2-(3-hydroxypropyl)-5-methylidene-N-pyridin-1-ium-3-yl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

7-(4-bromophenyl)-2-(3-hydroxypropyl)-5-methylidene-N-pyridin-1-ium-3-yl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 4149445) has the molecular formula C21H22BrN6O2+ and a molecular weight of 470.35 g/mol. Its IUPAC name is 7-(4-bromophenyl)-2-(3-hydroxypropyl)-5-methylidene-N-pyridin-1-ium-3-yl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: 7-(4-bromophenyl)-2-(3-hydroxypropyl)-5-methylidene-N-pyridin-1-ium-3-yl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• PubChem CID: 4149445
• Molecular Formula: C21H22BrN6O2+
• Molecular Weight: 470.35 g/mol
• Exact Mass: 469.10
• IUPAC Name: 7-(4-bromophenyl)-2-(3-hydroxypropyl)-5-methylidene-N-pyridin-1-ium-3-yl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• SMILES: C=C1Nc2nc(CCCO)nn2C(c2ccc(Br)cc2)C1C(=O)Nc1ccc[nH+]c1
• InChI: InChI=1S/C21H21BrN6O2/c1-13-18(20(30)25-16-4-2-10-23-12-16)19(14-6-8-15(22)9-7-14)28-21(24-13)26-17(27-28)5-3-11-29/h2,4,6-10,12,18-19,29H,1,3,5,11H2,(H,25,30)(H,24,26,27)/p+1
• InChIKey: DWQWGDJHRAQHAW-UHFFFAOYSA-O
• XLogP: 2.56
• TPSA: 106.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	470.35
LogP ≤ 5	2.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 7-(4-bromophenyl)-2-(3-hydroxypropyl)-5-methylidene-N-pyridin-1-ium-3-yl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

The IUPAC name of 7-(4-bromophenyl)-2-(3-hydroxypropyl)-5-methylidene-N-pyridin-1-ium-3-yl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 4149445) is 7-(4-bromophenyl)-2-(3-hydroxypropyl)-5-methylidene-N-pyridin-1-ium-3-yl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

What is the SMILES notation for 7-(4-bromophenyl)-2-(3-hydroxypropyl)-5-methylidene-N-pyridin-1-ium-3-yl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

The canonical SMILES for 7-(4-bromophenyl)-2-(3-hydroxypropyl)-5-methylidene-N-pyridin-1-ium-3-yl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is C=C1Nc2nc(CCCO)nn2C(c2ccc(Br)cc2)C1C(=O)Nc1ccc[nH+]c1.

What is the InChIKey of 7-(4-bromophenyl)-2-(3-hydroxypropyl)-5-methylidene-N-pyridin-1-ium-3-yl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

The InChIKey is DWQWGDJHRAQHAW-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H21BrN6O2/c1-13-18(20(30)25-16-4-2-10-23-12-16)19(14-6-8-15(22)9-7-14)28-21(24-13)26-17(27-28)5-3-11-29/h2,4,6-10,12,18-19,29H,1,3,5,11H2,(H,25,30)(H,24,26,27)/p+1.

What are the key properties of 7-(4-bromophenyl)-2-(3-hydroxypropyl)-5-methylidene-N-pyridin-1-ium-3-yl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

7-(4-bromophenyl)-2-(3-hydroxypropyl)-5-methylidene-N-pyridin-1-ium-3-yl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 470.35 g/mol, XLogP of 2.56, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(4-bromophenyl)-2-(3-hydroxypropyl)-5-methylidene-N-pyridin-1-ium-3-yl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 4149445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).