4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-2-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-N-(4-methoxyphenyl)piperazine-1,2-dicarboxamide

C29H29ClN8O5 — CID 22487643

About 4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-2-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-N-(4-methoxyphenyl)piperazine-1,2-dicarboxamide

4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-2-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-N-(4-methoxyphenyl)piperazine-1,2-dicarboxamide (PubChem CID 22487643) has the molecular formula C29H29ClN8O5 and a molecular weight of 605.06 g/mol. Its IUPAC name is 4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-2-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-N-(4-methoxyphenyl)piperazine-1,2-dicarboxamide.

Molecular Properties

• Compound Name: 4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-2-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-N-(4-methoxyphenyl)piperazine-1,2-dicarboxamide
• PubChem CID: 22487643
• Molecular Formula: C29H29ClN8O5
• Molecular Weight: 605.06 g/mol
• Exact Mass: 604.19
• IUPAC Name: 4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-2-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-N-(4-methoxyphenyl)piperazine-1,2-dicarboxamide
• SMILES: COc1ccc(NC(=O)N2CCN(c3cc(Cl)nc(-n4ccnc4)n3)CC2C(=O)NCc2ccc3c(c2)OCCO3)cc1
• InChI: InChI=1S/C29H29ClN8O5/c1-41-21-5-3-20(4-6-21)33-29(40)38-11-10-36(26-15-25(30)34-28(35-26)37-9-8-31-18-37)17-22(38)27(39)32-16-19-2-7-23-24(14-19)43-13-12-42-23/h2-9,14-15,18,22H,10-13,16-17H2,1H3,(H,32,39)(H,33,40)
• InChIKey: FJFOWGUEWFZGRO-UHFFFAOYSA-N
• XLogP: 3.13
• TPSA: 135.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	605.06
LogP ≤ 5	3.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-2-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-N-(4-methoxyphenyl)piperazine-1,2-dicarboxamide?

The IUPAC name of 4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-2-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-N-(4-methoxyphenyl)piperazine-1,2-dicarboxamide (CID 22487643) is 4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-2-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-N-(4-methoxyphenyl)piperazine-1,2-dicarboxamide.

What is the SMILES notation for 4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-2-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-N-(4-methoxyphenyl)piperazine-1,2-dicarboxamide?

The canonical SMILES for 4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-2-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-N-(4-methoxyphenyl)piperazine-1,2-dicarboxamide is COc1ccc(NC(=O)N2CCN(c3cc(Cl)nc(-n4ccnc4)n3)CC2C(=O)NCc2ccc3c(c2)OCCO3)cc1.

What is the InChIKey of 4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-2-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-N-(4-methoxyphenyl)piperazine-1,2-dicarboxamide?

The InChIKey is FJFOWGUEWFZGRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29ClN8O5/c1-41-21-5-3-20(4-6-21)33-29(40)38-11-10-36(26-15-25(30)34-28(35-26)37-9-8-31-18-37)17-22(38)27(39)32-16-19-2-7-23-24(14-19)43-13-12-42-23/h2-9,14-15,18,22H,10-13,16-17H2,1H3,(H,32,39)(H,33,40).

What are the key properties of 4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-2-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-N-(4-methoxyphenyl)piperazine-1,2-dicarboxamide?

4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-2-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-N-(4-methoxyphenyl)piperazine-1,2-dicarboxamide has a molecular weight of 605.06 g/mol, XLogP of 3.13, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-2-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-N-(4-methoxyphenyl)piperazine-1,2-dicarboxamide is sourced from PubChem (CID 22487643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).