3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-1-[6-(4-piperazin-1-ylanilino)pyrimidin-4-yl]urea;ethane

C26H33Cl2N7O3 — CID 166113033

About 3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-1-[6-(4-piperazin-1-ylanilino)pyrimidin-4-yl]urea;ethane

3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-1-[6-(4-piperazin-1-ylanilino)pyrimidin-4-yl]urea;ethane (PubChem CID 166113033) has the molecular formula C26H33Cl2N7O3 and a molecular weight of 562.50 g/mol. Its IUPAC name is 3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-1-[6-(4-piperazin-1-ylanilino)pyrimidin-4-yl]urea;ethane.

Molecular Properties

• Compound Name: 3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-1-[6-(4-piperazin-1-ylanilino)pyrimidin-4-yl]urea;ethane
• PubChem CID: 166113033
• Molecular Formula: C26H33Cl2N7O3
• Molecular Weight: 562.50 g/mol
• Exact Mass: 561.20
• IUPAC Name: 3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-1-[6-(4-piperazin-1-ylanilino)pyrimidin-4-yl]urea;ethane
• SMILES: CC.COc1cc(OC)c(Cl)c(NC(=O)N(C)c2cc(Nc3ccc(N4CCNCC4)cc3)ncn2)c1Cl
• InChI: InChI=1S/C24H27Cl2N7O3.C2H6/c1-32(24(34)31-23-21(25)17(35-2)12-18(36-3)22(23)26)20-13-19(28-14-29-20)30-15-4-6-16(7-5-15)33-10-8-27-9-11-33;1-2/h4-7,12-14,27H,8-11H2,1-3H3,(H,31,34)(H,28,29,30);1-2H3
• InChIKey: YDJSTDXOACNZAK-UHFFFAOYSA-N
• XLogP: 5.65
• TPSA: 103.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.50
LogP ≤ 5	5.65
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 3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-1-[6-(4-piperazin-1-ylanilino)pyrimidin-4-yl]urea;ethane?

The IUPAC name of 3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-1-[6-(4-piperazin-1-ylanilino)pyrimidin-4-yl]urea;ethane (CID 166113033) is 3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-1-[6-(4-piperazin-1-ylanilino)pyrimidin-4-yl]urea;ethane.

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

The canonical SMILES for 3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-1-[6-(4-piperazin-1-ylanilino)pyrimidin-4-yl]urea;ethane is CC.COc1cc(OC)c(Cl)c(NC(=O)N(C)c2cc(Nc3ccc(N4CCNCC4)cc3)ncn2)c1Cl.

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

The InChIKey is YDJSTDXOACNZAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27Cl2N7O3.C2H6/c1-32(24(34)31-23-21(25)17(35-2)12-18(36-3)22(23)26)20-13-19(28-14-29-20)30-15-4-6-16(7-5-15)33-10-8-27-9-11-33;1-2/h4-7,12-14,27H,8-11H2,1-3H3,(H,31,34)(H,28,29,30);1-2H3.

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

3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-1-[6-(4-piperazin-1-ylanilino)pyrimidin-4-yl]urea;ethane has a molecular weight of 562.50 g/mol, XLogP of 5.65, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-1-[6-(4-piperazin-1-ylanilino)pyrimidin-4-yl]urea;ethane is sourced from PubChem (CID 166113033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).