methyl 3-[2-[2-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl]-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazine-1-carboxylate

C25H29N7O5 — CID 22488199

About methyl 3-[2-[2-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl]-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazine-1-carboxylate

methyl 3-[2-[2-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl]-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazine-1-carboxylate (PubChem CID 22488199) has the molecular formula C25H29N7O5 and a molecular weight of 507.55 g/mol. Its IUPAC name is methyl 3-[2-[2-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl]-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazine-1-carboxylate.

Molecular Properties

• Compound Name: methyl 3-[2-[2-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl]-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazine-1-carboxylate
• PubChem CID: 22488199
• Molecular Formula: C25H29N7O5
• Molecular Weight: 507.55 g/mol
• Exact Mass: 507.22
• IUPAC Name: methyl 3-[2-[2-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl]-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazine-1-carboxylate
• SMILES: COC(=O)N1CCN(c2cc(C)nc(-n3ccnc3)n2)C(CC(=O)NCCc2ccc3c(c2)OCO3)C1
• InChI: InChI=1S/C25H29N7O5/c1-17-11-22(29-24(28-17)31-8-7-26-15-31)32-10-9-30(25(34)35-2)14-19(32)13-23(33)27-6-5-18-3-4-20-21(12-18)37-16-36-20/h3-4,7-8,11-12,15,19H,5-6,9-10,13-14,16H2,1-2H3,(H,27,33)
• InChIKey: FVWGOCOIMDWYAW-UHFFFAOYSA-N
• XLogP: 1.71
• TPSA: 123.94 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	507.55
LogP ≤ 5	1.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[2-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl]-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazine-1-carboxylate?

The IUPAC name of methyl 3-[2-[2-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl]-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazine-1-carboxylate (CID 22488199) is methyl 3-[2-[2-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl]-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazine-1-carboxylate.

What is the SMILES notation for methyl 3-[2-[2-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl]-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazine-1-carboxylate?

The canonical SMILES for methyl 3-[2-[2-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl]-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazine-1-carboxylate is COC(=O)N1CCN(c2cc(C)nc(-n3ccnc3)n2)C(CC(=O)NCCc2ccc3c(c2)OCO3)C1.

What is the InChIKey of methyl 3-[2-[2-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl]-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazine-1-carboxylate?

The InChIKey is FVWGOCOIMDWYAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N7O5/c1-17-11-22(29-24(28-17)31-8-7-26-15-31)32-10-9-30(25(34)35-2)14-19(32)13-23(33)27-6-5-18-3-4-20-21(12-18)37-16-36-20/h3-4,7-8,11-12,15,19H,5-6,9-10,13-14,16H2,1-2H3,(H,27,33).

What are the key properties of methyl 3-[2-[2-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl]-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazine-1-carboxylate?

methyl 3-[2-[2-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl]-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazine-1-carboxylate has a molecular weight of 507.55 g/mol, XLogP of 1.71, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[2-[2-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl]-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazine-1-carboxylate is sourced from PubChem (CID 22488199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).