3-[4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]butyl]-6-(3-ethyl-4-methylanilino)-1H-pyrimidine-2,4-dione

C28H35ClN4O3 — CID 11813233

About 3-[4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]butyl]-6-(3-ethyl-4-methylanilino)-1H-pyrimidine-2,4-dione

3-[4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]butyl]-6-(3-ethyl-4-methylanilino)-1H-pyrimidine-2,4-dione (PubChem CID 11813233) has the molecular formula C28H35ClN4O3 and a molecular weight of 511.07 g/mol. Its IUPAC name is 3-[4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]butyl]-6-(3-ethyl-4-methylanilino)-1H-pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 3-[4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]butyl]-6-(3-ethyl-4-methylanilino)-1H-pyrimidine-2,4-dione
• PubChem CID: 11813233
• Molecular Formula: C28H35ClN4O3
• Molecular Weight: 511.07 g/mol
• Exact Mass: 510.24
• IUPAC Name: 3-[4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]butyl]-6-(3-ethyl-4-methylanilino)-1H-pyrimidine-2,4-dione
• SMILES: CCc1cc(Nc2cc(=O)n(CCCCN3CCC(O)(c4ccc(Cl)cc4)CC3)c(=O)[nH]2)ccc1C
• InChI: InChI=1S/C28H35ClN4O3/c1-3-21-18-24(11-6-20(21)2)30-25-19-26(34)33(27(35)31-25)15-5-4-14-32-16-12-28(36,13-17-32)22-7-9-23(29)10-8-22/h6-11,18-19,30,36H,3-5,12-17H2,1-2H3,(H,31,35)
• InChIKey: ORAJGFMCJUIPMB-UHFFFAOYSA-N
• XLogP: 4.57
• TPSA: 90.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.07
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]butyl]-6-(3-ethyl-4-methylanilino)-1H-pyrimidine-2,4-dione?

The IUPAC name of 3-[4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]butyl]-6-(3-ethyl-4-methylanilino)-1H-pyrimidine-2,4-dione (CID 11813233) is 3-[4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]butyl]-6-(3-ethyl-4-methylanilino)-1H-pyrimidine-2,4-dione.

What is the SMILES notation for 3-[4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]butyl]-6-(3-ethyl-4-methylanilino)-1H-pyrimidine-2,4-dione?

The canonical SMILES for 3-[4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]butyl]-6-(3-ethyl-4-methylanilino)-1H-pyrimidine-2,4-dione is CCc1cc(Nc2cc(=O)n(CCCCN3CCC(O)(c4ccc(Cl)cc4)CC3)c(=O)[nH]2)ccc1C.

What is the InChIKey of 3-[4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]butyl]-6-(3-ethyl-4-methylanilino)-1H-pyrimidine-2,4-dione?

The InChIKey is ORAJGFMCJUIPMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35ClN4O3/c1-3-21-18-24(11-6-20(21)2)30-25-19-26(34)33(27(35)31-25)15-5-4-14-32-16-12-28(36,13-17-32)22-7-9-23(29)10-8-22/h6-11,18-19,30,36H,3-5,12-17H2,1-2H3,(H,31,35).

What are the key properties of 3-[4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]butyl]-6-(3-ethyl-4-methylanilino)-1H-pyrimidine-2,4-dione?

3-[4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]butyl]-6-(3-ethyl-4-methylanilino)-1H-pyrimidine-2,4-dione has a molecular weight of 511.07 g/mol, XLogP of 4.57, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]butyl]-6-(3-ethyl-4-methylanilino)-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 11813233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).