2-[1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-4-[(4-methoxyphenyl)methyl]piperazin-2-yl]-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]acetamide

C31H34ClN7O4 — CID 87794603

About 2-[1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-4-[(4-methoxyphenyl)methyl]piperazin-2-yl]-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]acetamide

2-[1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-4-[(4-methoxyphenyl)methyl]piperazin-2-yl]-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]acetamide (PubChem CID 87794603) has the molecular formula C31H34ClN7O4 and a molecular weight of 604.11 g/mol. Its IUPAC name is 2-[1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-4-[(4-methoxyphenyl)methyl]piperazin-2-yl]-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]acetamide.

Molecular Properties

• Compound Name: 2-[1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-4-[(4-methoxyphenyl)methyl]piperazin-2-yl]-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]acetamide
• PubChem CID: 87794603
• Molecular Formula: C31H34ClN7O4
• Molecular Weight: 604.11 g/mol
• Exact Mass: 603.24
• IUPAC Name: 2-[1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-4-[(4-methoxyphenyl)methyl]piperazin-2-yl]-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]acetamide
• SMILES: COc1ccc(CN2CCN(c3cc(Cl)nc(-n4ccnc4)n3)C(CC(=O)NC(C)c3ccc4c(c3)OCCO4)C2)cc1
• InChI: InChI=1S/C31H34ClN7O4/c1-21(23-5-8-26-27(15-23)43-14-13-42-26)34-30(40)16-24-19-37(18-22-3-6-25(41-2)7-4-22)11-12-39(24)29-17-28(32)35-31(36-29)38-10-9-33-20-38/h3-10,15,17,20-21,24H,11-14,16,18-19H2,1-2H3,(H,34,40)
• InChIKey: KAKMXKTZDARBFQ-UHFFFAOYSA-N
• XLogP: 4.05
• TPSA: 106.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	604.11
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-4-[(4-methoxyphenyl)methyl]piperazin-2-yl]-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]acetamide?

The IUPAC name of 2-[1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-4-[(4-methoxyphenyl)methyl]piperazin-2-yl]-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]acetamide (CID 87794603) is 2-[1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-4-[(4-methoxyphenyl)methyl]piperazin-2-yl]-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]acetamide.

What is the SMILES notation for 2-[1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-4-[(4-methoxyphenyl)methyl]piperazin-2-yl]-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]acetamide?

The canonical SMILES for 2-[1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-4-[(4-methoxyphenyl)methyl]piperazin-2-yl]-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]acetamide is COc1ccc(CN2CCN(c3cc(Cl)nc(-n4ccnc4)n3)C(CC(=O)NC(C)c3ccc4c(c3)OCCO4)C2)cc1.

What is the InChIKey of 2-[1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-4-[(4-methoxyphenyl)methyl]piperazin-2-yl]-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]acetamide?

The InChIKey is KAKMXKTZDARBFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34ClN7O4/c1-21(23-5-8-26-27(15-23)43-14-13-42-26)34-30(40)16-24-19-37(18-22-3-6-25(41-2)7-4-22)11-12-39(24)29-17-28(32)35-31(36-29)38-10-9-33-20-38/h3-10,15,17,20-21,24H,11-14,16,18-19H2,1-2H3,(H,34,40).

What are the key properties of 2-[1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-4-[(4-methoxyphenyl)methyl]piperazin-2-yl]-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]acetamide?

2-[1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-4-[(4-methoxyphenyl)methyl]piperazin-2-yl]-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]acetamide has a molecular weight of 604.11 g/mol, XLogP of 4.05, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-4-[(4-methoxyphenyl)methyl]piperazin-2-yl]-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]acetamide is sourced from PubChem (CID 87794603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).