1-(4-chlorophenyl)-3-[(Z)-N-(4,6-dimethylpyrimidin-2-yl)-C-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]carbonimidoyl]urea

C32H33ClN6O2 — CID 135771506

About 1-(4-chlorophenyl)-3-[(Z)-N-(4,6-dimethylpyrimidin-2-yl)-C-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]carbonimidoyl]urea

1-(4-chlorophenyl)-3-[(Z)-N-(4,6-dimethylpyrimidin-2-yl)-C-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]carbonimidoyl]urea (PubChem CID 135771506) has the molecular formula C32H33ClN6O2 and a molecular weight of 569.11 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-[(Z)-N-(4,6-dimethylpyrimidin-2-yl)-C-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]carbonimidoyl]urea.

Molecular Properties

• Compound Name: 1-(4-chlorophenyl)-3-[(Z)-N-(4,6-dimethylpyrimidin-2-yl)-C-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]carbonimidoyl]urea
• PubChem CID: 135771506
• Molecular Formula: C32H33ClN6O2
• Molecular Weight: 569.11 g/mol
• Exact Mass: 568.24
• IUPAC Name: 1-(4-chlorophenyl)-3-[(Z)-N-(4,6-dimethylpyrimidin-2-yl)-C-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]carbonimidoyl]urea
• SMILES: Cc1cc(C)nc(/N=C(/NC(=O)Nc2ccc(Cl)cc2)N2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)n1
• InChI: InChI=1S/C32H33ClN6O2/c1-22-21-23(2)35-29(34-22)37-30(38-31(40)36-28-15-13-27(33)14-16-28)39-19-17-26(18-20-39)32(41,24-9-5-3-6-10-24)25-11-7-4-8-12-25/h3-16,21,26,41H,17-20H2,1-2H3,(H2,34,35,36,37,38,40)
• InChIKey: GTFIBAYEEXVGDK-UHFFFAOYSA-N
• XLogP: 6.20
• TPSA: 102.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.11
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-[(Z)-N-(4,6-dimethylpyrimidin-2-yl)-C-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]carbonimidoyl]urea?

The IUPAC name of 1-(4-chlorophenyl)-3-[(Z)-N-(4,6-dimethylpyrimidin-2-yl)-C-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]carbonimidoyl]urea (CID 135771506) is 1-(4-chlorophenyl)-3-[(Z)-N-(4,6-dimethylpyrimidin-2-yl)-C-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]carbonimidoyl]urea.

What is the SMILES notation for 1-(4-chlorophenyl)-3-[(Z)-N-(4,6-dimethylpyrimidin-2-yl)-C-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]carbonimidoyl]urea?

The canonical SMILES for 1-(4-chlorophenyl)-3-[(Z)-N-(4,6-dimethylpyrimidin-2-yl)-C-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]carbonimidoyl]urea is Cc1cc(C)nc(/N=C(/NC(=O)Nc2ccc(Cl)cc2)N2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)n1.

What is the InChIKey of 1-(4-chlorophenyl)-3-[(Z)-N-(4,6-dimethylpyrimidin-2-yl)-C-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]carbonimidoyl]urea?

The InChIKey is GTFIBAYEEXVGDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33ClN6O2/c1-22-21-23(2)35-29(34-22)37-30(38-31(40)36-28-15-13-27(33)14-16-28)39-19-17-26(18-20-39)32(41,24-9-5-3-6-10-24)25-11-7-4-8-12-25/h3-16,21,26,41H,17-20H2,1-2H3,(H2,34,35,36,37,38,40).

What are the key properties of 1-(4-chlorophenyl)-3-[(Z)-N-(4,6-dimethylpyrimidin-2-yl)-C-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]carbonimidoyl]urea?

1-(4-chlorophenyl)-3-[(Z)-N-(4,6-dimethylpyrimidin-2-yl)-C-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]carbonimidoyl]urea has a molecular weight of 569.11 g/mol, XLogP of 6.20, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-chlorophenyl)-3-[(Z)-N-(4,6-dimethylpyrimidin-2-yl)-C-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]carbonimidoyl]urea is sourced from PubChem (CID 135771506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).