2-[1-(4H-1,3-benzodioxin-6-ylmethyl)-4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)piperazin-2-yl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide

C31H34ClN7O5 — CID 22488938

About 2-[1-(4H-1,3-benzodioxin-6-ylmethyl)-4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)piperazin-2-yl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide

2-[1-(4H-1,3-benzodioxin-6-ylmethyl)-4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)piperazin-2-yl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide (PubChem CID 22488938) has the molecular formula C31H34ClN7O5 and a molecular weight of 620.11 g/mol. Its IUPAC name is 2-[1-(4H-1,3-benzodioxin-6-ylmethyl)-4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)piperazin-2-yl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide.

Molecular Properties

• Compound Name: 2-[1-(4H-1,3-benzodioxin-6-ylmethyl)-4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)piperazin-2-yl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide
• PubChem CID: 22488938
• Molecular Formula: C31H34ClN7O5
• Molecular Weight: 620.11 g/mol
• Exact Mass: 619.23
• IUPAC Name: 2-[1-(4H-1,3-benzodioxin-6-ylmethyl)-4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)piperazin-2-yl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide
• SMILES: COc1ccc(CNC(=O)CC2CN(c3cc(Cl)nc(-n4ccnc4)n3)CCN2Cc2ccc3c(c2)COCO3)cc1OC
• InChI: InChI=1S/C31H34ClN7O5/c1-41-26-6-3-21(12-27(26)42-2)15-34-30(40)13-24-17-38(29-14-28(32)35-31(36-29)39-8-7-33-19-39)10-9-37(24)16-22-4-5-25-23(11-22)18-43-20-44-25/h3-8,11-12,14,19,24H,9-10,13,15-18,20H2,1-2H3,(H,34,40)
• InChIKey: ZFXDCJMAJRATSL-UHFFFAOYSA-N
• XLogP: 3.60
• TPSA: 116.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.11
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of 2-[1-(4H-1,3-benzodioxin-6-ylmethyl)-4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)piperazin-2-yl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide (CID 22488938) is 2-[1-(4H-1,3-benzodioxin-6-ylmethyl)-4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)piperazin-2-yl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide.

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

The canonical SMILES for 2-[1-(4H-1,3-benzodioxin-6-ylmethyl)-4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)piperazin-2-yl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide is COc1ccc(CNC(=O)CC2CN(c3cc(Cl)nc(-n4ccnc4)n3)CCN2Cc2ccc3c(c2)COCO3)cc1OC.

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

The InChIKey is ZFXDCJMAJRATSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34ClN7O5/c1-41-26-6-3-21(12-27(26)42-2)15-34-30(40)13-24-17-38(29-14-28(32)35-31(36-29)39-8-7-33-19-39)10-9-37(24)16-22-4-5-25-23(11-22)18-43-20-44-25/h3-8,11-12,14,19,24H,9-10,13,15-18,20H2,1-2H3,(H,34,40).

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

2-[1-(4H-1,3-benzodioxin-6-ylmethyl)-4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)piperazin-2-yl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide has a molecular weight of 620.11 g/mol, XLogP of 3.60, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-(4H-1,3-benzodioxin-6-ylmethyl)-4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)piperazin-2-yl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide is sourced from PubChem (CID 22488938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).