3-(2,6-dichloro-3-methoxyphenyl)-1-methyl-1-[6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]urea

C24H27Cl2N7O2 — CID 56594745

About 3-(2,6-dichloro-3-methoxyphenyl)-1-methyl-1-[6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]urea

3-(2,6-dichloro-3-methoxyphenyl)-1-methyl-1-[6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]urea (PubChem CID 56594745) has the molecular formula C24H27Cl2N7O2 and a molecular weight of 516.43 g/mol. Its IUPAC name is 3-(2,6-dichloro-3-methoxyphenyl)-1-methyl-1-[6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]urea.

Molecular Properties

• Compound Name: 3-(2,6-dichloro-3-methoxyphenyl)-1-methyl-1-[6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]urea
• PubChem CID: 56594745
• Molecular Formula: C24H27Cl2N7O2
• Molecular Weight: 516.43 g/mol
• Exact Mass: 515.16
• IUPAC Name: 3-(2,6-dichloro-3-methoxyphenyl)-1-methyl-1-[6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]urea
• SMILES: COc1ccc(Cl)c(NC(=O)N(C)c2cc(Nc3ccc(N4CCN(C)CC4)cc3)ncn2)c1Cl
• InChI: InChI=1S/C24H27Cl2N7O2/c1-31-10-12-33(13-11-31)17-6-4-16(5-7-17)29-20-14-21(28-15-27-20)32(2)24(34)30-23-18(25)8-9-19(35-3)22(23)26/h4-9,14-15H,10-13H2,1-3H3,(H,30,34)(H,27,28,29)
• InChIKey: HIBULDBIIVNLNE-UHFFFAOYSA-N
• XLogP: 4.96
• TPSA: 85.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.43
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-methoxyphenyl)-1-methyl-1-[6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]urea?

The IUPAC name of 3-(2,6-dichloro-3-methoxyphenyl)-1-methyl-1-[6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]urea (CID 56594745) is 3-(2,6-dichloro-3-methoxyphenyl)-1-methyl-1-[6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]urea.

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

The canonical SMILES for 3-(2,6-dichloro-3-methoxyphenyl)-1-methyl-1-[6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]urea is COc1ccc(Cl)c(NC(=O)N(C)c2cc(Nc3ccc(N4CCN(C)CC4)cc3)ncn2)c1Cl.

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

The InChIKey is HIBULDBIIVNLNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27Cl2N7O2/c1-31-10-12-33(13-11-31)17-6-4-16(5-7-17)29-20-14-21(28-15-27-20)32(2)24(34)30-23-18(25)8-9-19(35-3)22(23)26/h4-9,14-15H,10-13H2,1-3H3,(H,30,34)(H,27,28,29).

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

3-(2,6-dichloro-3-methoxyphenyl)-1-methyl-1-[6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]urea has a molecular weight of 516.43 g/mol, XLogP of 4.96, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2,6-dichloro-3-methoxyphenyl)-1-methyl-1-[6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]urea is sourced from PubChem (CID 56594745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).