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

C31H40Cl2N8O3 — CID 146241452

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

1-[[1-[[2-(3,5-dichlorophenyl)-6-[2-[4-(2-methoxyethyl)piperazin-1-yl]pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]methyl]-3-methylurea (PubChem CID 146241452) has the molecular formula C31H40Cl2N8O3 and a molecular weight of 643.62 g/mol. Its IUPAC name is 1-[[1-[[2-(3,5-dichlorophenyl)-6-[2-[4-(2-methoxyethyl)piperazin-1-yl]pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]methyl]-3-methylurea.

Molecular Properties

• Compound Name: 1-[[1-[[2-(3,5-dichlorophenyl)-6-[2-[4-(2-methoxyethyl)piperazin-1-yl]pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]methyl]-3-methylurea
• PubChem CID: 146241452
• Molecular Formula: C31H40Cl2N8O3
• Molecular Weight: 643.62 g/mol
• Exact Mass: 642.26
• IUPAC Name: 1-[[1-[[2-(3,5-dichlorophenyl)-6-[2-[4-(2-methoxyethyl)piperazin-1-yl]pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]methyl]-3-methylurea
• SMILES: CNC(=O)NCC1CCN(Cc2cc(Oc3cnc(N4CCN(CCOC)CC4)nc3)nc(-c3cc(Cl)cc(Cl)c3)c2)CC1
• InChI: InChI=1S/C31H40Cl2N8O3/c1-34-31(42)37-18-22-3-5-40(6-4-22)21-23-13-28(24-15-25(32)17-26(33)16-24)38-29(14-23)44-27-19-35-30(36-20-27)41-9-7-39(8-10-41)11-12-43-2/h13-17,19-20,22H,3-12,18,21H2,1-2H3,(H2,34,37,42)
• InChIKey: JTZDFWQPNAEAQN-UHFFFAOYSA-N
• XLogP: 4.55
• TPSA: 107.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	643.62
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 1-[[1-[[2-(3,5-dichlorophenyl)-6-[2-[4-(2-methoxyethyl)piperazin-1-yl]pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]methyl]-3-methylurea (CID 146241452) is 1-[[1-[[2-(3,5-dichlorophenyl)-6-[2-[4-(2-methoxyethyl)piperazin-1-yl]pyrimidin-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-[4-(2-methoxyethyl)piperazin-1-yl]pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]methyl]-3-methylurea?

The canonical SMILES for 1-[[1-[[2-(3,5-dichlorophenyl)-6-[2-[4-(2-methoxyethyl)piperazin-1-yl]pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]methyl]-3-methylurea is CNC(=O)NCC1CCN(Cc2cc(Oc3cnc(N4CCN(CCOC)CC4)nc3)nc(-c3cc(Cl)cc(Cl)c3)c2)CC1.

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

The InChIKey is JTZDFWQPNAEAQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40Cl2N8O3/c1-34-31(42)37-18-22-3-5-40(6-4-22)21-23-13-28(24-15-25(32)17-26(33)16-24)38-29(14-23)44-27-19-35-30(36-20-27)41-9-7-39(8-10-41)11-12-43-2/h13-17,19-20,22H,3-12,18,21H2,1-2H3,(H2,34,37,42).

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

1-[[1-[[2-(3,5-dichlorophenyl)-6-[2-[4-(2-methoxyethyl)piperazin-1-yl]pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]methyl]-3-methylurea has a molecular weight of 643.62 g/mol, XLogP of 4.55, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[1-[[2-(3,5-dichlorophenyl)-6-[2-[4-(2-methoxyethyl)piperazin-1-yl]pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]methyl]-3-methylurea is sourced from PubChem (CID 146241452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).