methyl 3-[1-cyclohexyl-3-[1-[4-[(4,6-dimethylpyrimidine-5-carbonyl)amino]butan-2-yl]piperidin-4-yl]-2-oxoimidazolidin-4-yl]benzoate

C33H46N6O4 — CID 72711050

About methyl 3-[1-cyclohexyl-3-[1-[4-[(4,6-dimethylpyrimidine-5-carbonyl)amino]butan-2-yl]piperidin-4-yl]-2-oxoimidazolidin-4-yl]benzoate

methyl 3-[1-cyclohexyl-3-[1-[4-[(4,6-dimethylpyrimidine-5-carbonyl)amino]butan-2-yl]piperidin-4-yl]-2-oxoimidazolidin-4-yl]benzoate (PubChem CID 72711050) has the molecular formula C33H46N6O4 and a molecular weight of 590.77 g/mol. Its IUPAC name is methyl 3-[1-cyclohexyl-3-[1-[4-[(4,6-dimethylpyrimidine-5-carbonyl)amino]butan-2-yl]piperidin-4-yl]-2-oxoimidazolidin-4-yl]benzoate.

Molecular Properties

• Compound Name: methyl 3-[1-cyclohexyl-3-[1-[4-[(4,6-dimethylpyrimidine-5-carbonyl)amino]butan-2-yl]piperidin-4-yl]-2-oxoimidazolidin-4-yl]benzoate
• PubChem CID: 72711050
• Molecular Formula: C33H46N6O4
• Molecular Weight: 590.77 g/mol
• Exact Mass: 590.36
• IUPAC Name: methyl 3-[1-cyclohexyl-3-[1-[4-[(4,6-dimethylpyrimidine-5-carbonyl)amino]butan-2-yl]piperidin-4-yl]-2-oxoimidazolidin-4-yl]benzoate
• SMILES: COC(=O)c1cccc(C2CN(C3CCCCC3)C(=O)N2C2CCN(C(C)CCNC(=O)c3c(C)ncnc3C)CC2)c1
• InChI: InChI=1S/C33H46N6O4/c1-22(13-16-34-31(40)30-23(2)35-21-36-24(30)3)37-17-14-28(15-18-37)39-29(25-9-8-10-26(19-25)32(41)43-4)20-38(33(39)42)27-11-6-5-7-12-27/h8-10,19,21-22,27-29H,5-7,11-18,20H2,1-4H3,(H,34,40)
• InChIKey: SLEWUPBUEBQZJK-UHFFFAOYSA-N
• XLogP: 4.66
• TPSA: 107.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	590.77
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl 3-[1-cyclohexyl-3-[1-[4-[(4,6-dimethylpyrimidine-5-carbonyl)amino]butan-2-yl]piperidin-4-yl]-2-oxoimidazolidin-4-yl]benzoate?

The IUPAC name of methyl 3-[1-cyclohexyl-3-[1-[4-[(4,6-dimethylpyrimidine-5-carbonyl)amino]butan-2-yl]piperidin-4-yl]-2-oxoimidazolidin-4-yl]benzoate (CID 72711050) is methyl 3-[1-cyclohexyl-3-[1-[4-[(4,6-dimethylpyrimidine-5-carbonyl)amino]butan-2-yl]piperidin-4-yl]-2-oxoimidazolidin-4-yl]benzoate.

What is the SMILES notation for methyl 3-[1-cyclohexyl-3-[1-[4-[(4,6-dimethylpyrimidine-5-carbonyl)amino]butan-2-yl]piperidin-4-yl]-2-oxoimidazolidin-4-yl]benzoate?

The canonical SMILES for methyl 3-[1-cyclohexyl-3-[1-[4-[(4,6-dimethylpyrimidine-5-carbonyl)amino]butan-2-yl]piperidin-4-yl]-2-oxoimidazolidin-4-yl]benzoate is COC(=O)c1cccc(C2CN(C3CCCCC3)C(=O)N2C2CCN(C(C)CCNC(=O)c3c(C)ncnc3C)CC2)c1.

What is the InChIKey of methyl 3-[1-cyclohexyl-3-[1-[4-[(4,6-dimethylpyrimidine-5-carbonyl)amino]butan-2-yl]piperidin-4-yl]-2-oxoimidazolidin-4-yl]benzoate?

The InChIKey is SLEWUPBUEBQZJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H46N6O4/c1-22(13-16-34-31(40)30-23(2)35-21-36-24(30)3)37-17-14-28(15-18-37)39-29(25-9-8-10-26(19-25)32(41)43-4)20-38(33(39)42)27-11-6-5-7-12-27/h8-10,19,21-22,27-29H,5-7,11-18,20H2,1-4H3,(H,34,40).

What are the key properties of methyl 3-[1-cyclohexyl-3-[1-[4-[(4,6-dimethylpyrimidine-5-carbonyl)amino]butan-2-yl]piperidin-4-yl]-2-oxoimidazolidin-4-yl]benzoate?

methyl 3-[1-cyclohexyl-3-[1-[4-[(4,6-dimethylpyrimidine-5-carbonyl)amino]butan-2-yl]piperidin-4-yl]-2-oxoimidazolidin-4-yl]benzoate has a molecular weight of 590.77 g/mol, XLogP of 4.66, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[1-cyclohexyl-3-[1-[4-[(4,6-dimethylpyrimidine-5-carbonyl)amino]butan-2-yl]piperidin-4-yl]-2-oxoimidazolidin-4-yl]benzoate is sourced from PubChem (CID 72711050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).