N-(2-methoxy-5-methylphenyl)-2-[7-[4-(3-methoxyphenyl)piperazin-1-yl]-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]acetamide

C26H29N7O4 — CID 95920657

About N-(2-methoxy-5-methylphenyl)-2-[7-[4-(3-methoxyphenyl)piperazin-1-yl]-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]acetamide

N-(2-methoxy-5-methylphenyl)-2-[7-[4-(3-methoxyphenyl)piperazin-1-yl]-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]acetamide (PubChem CID 95920657) has the molecular formula C26H29N7O4 and a molecular weight of 503.56 g/mol. Its IUPAC name is N-(2-methoxy-5-methylphenyl)-2-[7-[4-(3-methoxyphenyl)piperazin-1-yl]-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]acetamide.

Molecular Properties

• Compound Name: N-(2-methoxy-5-methylphenyl)-2-[7-[4-(3-methoxyphenyl)piperazin-1-yl]-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]acetamide
• PubChem CID: 95920657
• Molecular Formula: C26H29N7O4
• Molecular Weight: 503.56 g/mol
• Exact Mass: 503.23
• IUPAC Name: N-(2-methoxy-5-methylphenyl)-2-[7-[4-(3-methoxyphenyl)piperazin-1-yl]-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]acetamide
• SMILES: COc1cccc(N2CCN(c3cc4nn(CC(=O)Nc5cc(C)ccc5OC)c(=O)n4cn3)CC2)c1
• InChI: InChI=1S/C26H29N7O4/c1-18-7-8-22(37-3)21(13-18)28-25(34)16-33-26(35)32-17-27-23(15-24(32)29-33)31-11-9-30(10-12-31)19-5-4-6-20(14-19)36-2/h4-8,13-15,17H,9-12,16H2,1-3H3,(H,28,34)
• InChIKey: BPEMICYARBIDEP-UHFFFAOYSA-N
• XLogP: 2.18
• TPSA: 106.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.56
LogP ≤ 5	2.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxy-5-methylphenyl)-2-[7-[4-(3-methoxyphenyl)piperazin-1-yl]-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]acetamide?

The IUPAC name of N-(2-methoxy-5-methylphenyl)-2-[7-[4-(3-methoxyphenyl)piperazin-1-yl]-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]acetamide (CID 95920657) is N-(2-methoxy-5-methylphenyl)-2-[7-[4-(3-methoxyphenyl)piperazin-1-yl]-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]acetamide.

What is the SMILES notation for N-(2-methoxy-5-methylphenyl)-2-[7-[4-(3-methoxyphenyl)piperazin-1-yl]-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]acetamide?

The canonical SMILES for N-(2-methoxy-5-methylphenyl)-2-[7-[4-(3-methoxyphenyl)piperazin-1-yl]-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]acetamide is COc1cccc(N2CCN(c3cc4nn(CC(=O)Nc5cc(C)ccc5OC)c(=O)n4cn3)CC2)c1.

What is the InChIKey of N-(2-methoxy-5-methylphenyl)-2-[7-[4-(3-methoxyphenyl)piperazin-1-yl]-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]acetamide?

The InChIKey is BPEMICYARBIDEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N7O4/c1-18-7-8-22(37-3)21(13-18)28-25(34)16-33-26(35)32-17-27-23(15-24(32)29-33)31-11-9-30(10-12-31)19-5-4-6-20(14-19)36-2/h4-8,13-15,17H,9-12,16H2,1-3H3,(H,28,34).

What are the key properties of N-(2-methoxy-5-methylphenyl)-2-[7-[4-(3-methoxyphenyl)piperazin-1-yl]-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]acetamide?

N-(2-methoxy-5-methylphenyl)-2-[7-[4-(3-methoxyphenyl)piperazin-1-yl]-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]acetamide has a molecular weight of 503.56 g/mol, XLogP of 2.18, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-methoxy-5-methylphenyl)-2-[7-[4-(3-methoxyphenyl)piperazin-1-yl]-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]acetamide is sourced from PubChem (CID 95920657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).