butan-2-yl 3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-4-(2-imidazol-1-ylpyrimidin-4-yl)piperazine-1-carboxylate

C26H31N7O5 — CID 22488269

About butan-2-yl 3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-4-(2-imidazol-1-ylpyrimidin-4-yl)piperazine-1-carboxylate

butan-2-yl 3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-4-(2-imidazol-1-ylpyrimidin-4-yl)piperazine-1-carboxylate (PubChem CID 22488269) has the molecular formula C26H31N7O5 and a molecular weight of 521.58 g/mol. Its IUPAC name is butan-2-yl 3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-4-(2-imidazol-1-ylpyrimidin-4-yl)piperazine-1-carboxylate.

Molecular Properties

• Compound Name: butan-2-yl 3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-4-(2-imidazol-1-ylpyrimidin-4-yl)piperazine-1-carboxylate
• PubChem CID: 22488269
• Molecular Formula: C26H31N7O5
• Molecular Weight: 521.58 g/mol
• Exact Mass: 521.24
• IUPAC Name: butan-2-yl 3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-4-(2-imidazol-1-ylpyrimidin-4-yl)piperazine-1-carboxylate
• SMILES: CCC(C)OC(=O)N1CCN(c2ccnc(-n3ccnc3)n2)C(CC(=O)NCc2ccc3c(c2)OCO3)C1
• InChI: InChI=1S/C26H31N7O5/c1-3-18(2)38-26(35)31-10-11-33(23-6-7-28-25(30-23)32-9-8-27-16-32)20(15-31)13-24(34)29-14-19-4-5-21-22(12-19)37-17-36-21/h4-9,12,16,18,20H,3,10-11,13-15,17H2,1-2H3,(H,29,34)
• InChIKey: NOGNLAPWTVGDME-UHFFFAOYSA-N
• XLogP: 2.52
• TPSA: 123.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.58
LogP ≤ 5	2.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of butan-2-yl 3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-4-(2-imidazol-1-ylpyrimidin-4-yl)piperazine-1-carboxylate?

The IUPAC name of butan-2-yl 3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-4-(2-imidazol-1-ylpyrimidin-4-yl)piperazine-1-carboxylate (CID 22488269) is butan-2-yl 3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-4-(2-imidazol-1-ylpyrimidin-4-yl)piperazine-1-carboxylate.

What is the SMILES notation for butan-2-yl 3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-4-(2-imidazol-1-ylpyrimidin-4-yl)piperazine-1-carboxylate?

The canonical SMILES for butan-2-yl 3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-4-(2-imidazol-1-ylpyrimidin-4-yl)piperazine-1-carboxylate is CCC(C)OC(=O)N1CCN(c2ccnc(-n3ccnc3)n2)C(CC(=O)NCc2ccc3c(c2)OCO3)C1.

What is the InChIKey of butan-2-yl 3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-4-(2-imidazol-1-ylpyrimidin-4-yl)piperazine-1-carboxylate?

The InChIKey is NOGNLAPWTVGDME-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N7O5/c1-3-18(2)38-26(35)31-10-11-33(23-6-7-28-25(30-23)32-9-8-27-16-32)20(15-31)13-24(34)29-14-19-4-5-21-22(12-19)37-17-36-21/h4-9,12,16,18,20H,3,10-11,13-15,17H2,1-2H3,(H,29,34).

What are the key properties of butan-2-yl 3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-4-(2-imidazol-1-ylpyrimidin-4-yl)piperazine-1-carboxylate?

butan-2-yl 3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-4-(2-imidazol-1-ylpyrimidin-4-yl)piperazine-1-carboxylate has a molecular weight of 521.58 g/mol, XLogP of 2.52, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for butan-2-yl 3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-4-(2-imidazol-1-ylpyrimidin-4-yl)piperazine-1-carboxylate is sourced from PubChem (CID 22488269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).