1-[[1-[[2-(3,5-dichlorophenyl)-6-(2-piperazin-1-ylpyrimidin-5-yl)oxy-4-pyridinyl]methyl]piperidin-4-yl]methyl]-3-methylurea

C28H34Cl2N8O2 — CID 146241336

About 1-[[1-[[2-(3,5-dichlorophenyl)-6-(2-piperazin-1-ylpyrimidin-5-yl)oxy-4-pyridinyl]methyl]piperidin-4-yl]methyl]-3-methylurea

1-[[1-[[2-(3,5-dichlorophenyl)-6-(2-piperazin-1-ylpyrimidin-5-yl)oxy-4-pyridinyl]methyl]piperidin-4-yl]methyl]-3-methylurea (PubChem CID 146241336) has the molecular formula C28H34Cl2N8O2 and a molecular weight of 585.54 g/mol. Its IUPAC name is 1-[[1-[[2-(3,5-dichlorophenyl)-6-(2-piperazin-1-ylpyrimidin-5-yl)oxy-4-pyridinyl]methyl]piperidin-4-yl]methyl]-3-methylurea.

Molecular Properties

• Compound Name: 1-[[1-[[2-(3,5-dichlorophenyl)-6-(2-piperazin-1-ylpyrimidin-5-yl)oxy-4-pyridinyl]methyl]piperidin-4-yl]methyl]-3-methylurea
• PubChem CID: 146241336
• Molecular Formula: C28H34Cl2N8O2
• Molecular Weight: 585.54 g/mol
• Exact Mass: 584.22
• IUPAC Name: 1-[[1-[[2-(3,5-dichlorophenyl)-6-(2-piperazin-1-ylpyrimidin-5-yl)oxy-4-pyridinyl]methyl]piperidin-4-yl]methyl]-3-methylurea
• SMILES: CNC(=O)NCC1CCN(Cc2cc(Oc3cnc(N4CCNCC4)nc3)nc(-c3cc(Cl)cc(Cl)c3)c2)CC1
• InChI: InChI=1S/C28H34Cl2N8O2/c1-31-28(39)35-15-19-2-6-37(7-3-19)18-20-10-25(21-12-22(29)14-23(30)13-21)36-26(11-20)40-24-16-33-27(34-17-24)38-8-4-32-5-9-38/h10-14,16-17,19,32H,2-9,15,18H2,1H3,(H2,31,35,39)
• InChIKey: WDAYBDXLXUXMOV-UHFFFAOYSA-N
• XLogP: 4.19
• TPSA: 107.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.54
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[[1-[[2-(3,5-dichlorophenyl)-6-(2-piperazin-1-ylpyrimidin-5-yl)oxy-4-pyridinyl]methyl]piperidin-4-yl]methyl]-3-methylurea?

The IUPAC name of 1-[[1-[[2-(3,5-dichlorophenyl)-6-(2-piperazin-1-ylpyrimidin-5-yl)oxy-4-pyridinyl]methyl]piperidin-4-yl]methyl]-3-methylurea (CID 146241336) is 1-[[1-[[2-(3,5-dichlorophenyl)-6-(2-piperazin-1-ylpyrimidin-5-yl)oxy-4-pyridinyl]methyl]piperidin-4-yl]methyl]-3-methylurea.

What is the SMILES notation for 1-[[1-[[2-(3,5-dichlorophenyl)-6-(2-piperazin-1-ylpyrimidin-5-yl)oxy-4-pyridinyl]methyl]piperidin-4-yl]methyl]-3-methylurea?

The canonical SMILES for 1-[[1-[[2-(3,5-dichlorophenyl)-6-(2-piperazin-1-ylpyrimidin-5-yl)oxy-4-pyridinyl]methyl]piperidin-4-yl]methyl]-3-methylurea is CNC(=O)NCC1CCN(Cc2cc(Oc3cnc(N4CCNCC4)nc3)nc(-c3cc(Cl)cc(Cl)c3)c2)CC1.

What is the InChIKey of 1-[[1-[[2-(3,5-dichlorophenyl)-6-(2-piperazin-1-ylpyrimidin-5-yl)oxy-4-pyridinyl]methyl]piperidin-4-yl]methyl]-3-methylurea?

The InChIKey is WDAYBDXLXUXMOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34Cl2N8O2/c1-31-28(39)35-15-19-2-6-37(7-3-19)18-20-10-25(21-12-22(29)14-23(30)13-21)36-26(11-20)40-24-16-33-27(34-17-24)38-8-4-32-5-9-38/h10-14,16-17,19,32H,2-9,15,18H2,1H3,(H2,31,35,39).

What are the key properties of 1-[[1-[[2-(3,5-dichlorophenyl)-6-(2-piperazin-1-ylpyrimidin-5-yl)oxy-4-pyridinyl]methyl]piperidin-4-yl]methyl]-3-methylurea?

1-[[1-[[2-(3,5-dichlorophenyl)-6-(2-piperazin-1-ylpyrimidin-5-yl)oxy-4-pyridinyl]methyl]piperidin-4-yl]methyl]-3-methylurea has a molecular weight of 585.54 g/mol, XLogP of 4.19, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[1-[[2-(3,5-dichlorophenyl)-6-(2-piperazin-1-ylpyrimidin-5-yl)oxy-4-pyridinyl]methyl]piperidin-4-yl]methyl]-3-methylurea is sourced from PubChem (CID 146241336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).