[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]piperidin-1-yl]-(4-methoxyphenyl)methanone

C₂₃H₂₃ClN₄O₂ — CID 54582058

About [4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]piperidin-1-yl]-(4-methoxyphenyl)methanone

[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]piperidin-1-yl]-(4-methoxyphenyl)methanone (PubChem CID 54582058) has the molecular formula C₂₃H₂₃ClN₄O₂ and a molecular weight of 422.92 g/mol. Its IUPAC name is [4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]piperidin-1-yl]-(4-methoxyphenyl)methanone.

Molecular Properties

• Compound Name: [4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]piperidin-1-yl]-(4-methoxyphenyl)methanone
• PubChem CID: 54582058
• Molecular Formula: C₂₃H₂₃ClN₄O₂
• Molecular Weight: 422.92 g/mol
• Exact Mass: 422.15
• IUPAC Name: [4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]piperidin-1-yl]-(4-methoxyphenyl)methanone
• SMILES: COc1ccc(C(=O)N2CCC(Nc3nccc(-c4ccc(Cl)cc4)n3)CC2)cc1
• InChI: InChI=1S/C23H23ClN4O2/c1-30-20-8-4-17(5-9-20)22(29)28-14-11-19(12-15-28)26-23-25-13-10-21(27-23)16-2-6-18(24)7-3-16/h2-10,13,19H,11-12,14-15H2,1H3,(H,25,26,27)
• InChIKey: FTPWDSDBQWTJAS-UHFFFAOYSA-N
• XLogP: 4.52
• TPSA: 67.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	422.92
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]piperidin-1-yl]-(4-methoxyphenyl)methanone?

The IUPAC name of [4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]piperidin-1-yl]-(4-methoxyphenyl)methanone (CID 54582058) is [4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]piperidin-1-yl]-(4-methoxyphenyl)methanone.

What is the SMILES notation for [4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]piperidin-1-yl]-(4-methoxyphenyl)methanone?

The canonical SMILES for [4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]piperidin-1-yl]-(4-methoxyphenyl)methanone is COc1ccc(C(=O)N2CCC(Nc3nccc(-c4ccc(Cl)cc4)n3)CC2)cc1.

What is the InChIKey of [4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]piperidin-1-yl]-(4-methoxyphenyl)methanone?

The InChIKey is FTPWDSDBQWTJAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN4O2/c1-30-20-8-4-17(5-9-20)22(29)28-14-11-19(12-15-28)26-23-25-13-10-21(27-23)16-2-6-18(24)7-3-16/h2-10,13,19H,11-12,14-15H2,1H3,(H,25,26,27).

What are the key properties of [4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]piperidin-1-yl]-(4-methoxyphenyl)methanone?

[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]piperidin-1-yl]-(4-methoxyphenyl)methanone has a molecular weight of 422.92 g/mol, XLogP of 4.52, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]piperidin-1-yl]-(4-methoxyphenyl)methanone is sourced from PubChem (CID 54582058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 54582058 — identifiers, structure, computed properties (public domain)

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