1-(2,6-dichloro-3,5-dimethoxyphenyl)-3-[[4-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-2-yl]methyl]urea

C26H31Cl2N7O3 — CID 172769457

About 1-(2,6-dichloro-3,5-dimethoxyphenyl)-3-[[4-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-2-yl]methyl]urea

1-(2,6-dichloro-3,5-dimethoxyphenyl)-3-[[4-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-2-yl]methyl]urea (PubChem CID 172769457) has the molecular formula C26H31Cl2N7O3 and a molecular weight of 560.49 g/mol. Its IUPAC name is 1-(2,6-dichloro-3,5-dimethoxyphenyl)-3-[[4-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-2-yl]methyl]urea.

Molecular Properties

• Compound Name: 1-(2,6-dichloro-3,5-dimethoxyphenyl)-3-[[4-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-2-yl]methyl]urea
• PubChem CID: 172769457
• Molecular Formula: C26H31Cl2N7O3
• Molecular Weight: 560.49 g/mol
• Exact Mass: 559.19
• IUPAC Name: 1-(2,6-dichloro-3,5-dimethoxyphenyl)-3-[[4-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-2-yl]methyl]urea
• SMILES: CCN1CCN(c2ccc(Nc3ccnc(CNC(=O)Nc4c(Cl)c(OC)cc(OC)c4Cl)n3)cc2)CC1
• InChI: InChI=1S/C26H31Cl2N7O3/c1-4-34-11-13-35(14-12-34)18-7-5-17(6-8-18)31-21-9-10-29-22(32-21)16-30-26(36)33-25-23(27)19(37-2)15-20(38-3)24(25)28/h5-10,15H,4,11-14,16H2,1-3H3,(H,29,31,32)(H2,30,33,36)
• InChIKey: MTHYDBZQTHYYQM-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 103.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.49
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dichloro-3,5-dimethoxyphenyl)-3-[[4-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-2-yl]methyl]urea?

The IUPAC name of 1-(2,6-dichloro-3,5-dimethoxyphenyl)-3-[[4-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-2-yl]methyl]urea (CID 172769457) is 1-(2,6-dichloro-3,5-dimethoxyphenyl)-3-[[4-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-2-yl]methyl]urea.

What is the SMILES notation for 1-(2,6-dichloro-3,5-dimethoxyphenyl)-3-[[4-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-2-yl]methyl]urea?

The canonical SMILES for 1-(2,6-dichloro-3,5-dimethoxyphenyl)-3-[[4-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-2-yl]methyl]urea is CCN1CCN(c2ccc(Nc3ccnc(CNC(=O)Nc4c(Cl)c(OC)cc(OC)c4Cl)n3)cc2)CC1.

What is the InChIKey of 1-(2,6-dichloro-3,5-dimethoxyphenyl)-3-[[4-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-2-yl]methyl]urea?

The InChIKey is MTHYDBZQTHYYQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31Cl2N7O3/c1-4-34-11-13-35(14-12-34)18-7-5-17(6-8-18)31-21-9-10-29-22(32-21)16-30-26(36)33-25-23(27)19(37-2)15-20(38-3)24(25)28/h5-10,15H,4,11-14,16H2,1-3H3,(H,29,31,32)(H2,30,33,36).

What are the key properties of 1-(2,6-dichloro-3,5-dimethoxyphenyl)-3-[[4-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-2-yl]methyl]urea?

1-(2,6-dichloro-3,5-dimethoxyphenyl)-3-[[4-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-2-yl]methyl]urea has a molecular weight of 560.49 g/mol, XLogP of 5.01, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,6-dichloro-3,5-dimethoxyphenyl)-3-[[4-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-2-yl]methyl]urea is sourced from PubChem (CID 172769457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).