[2-[3,4-dimethoxy-5-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]-(2,4-dimethylphenyl)carbamic acid

C29H38N6O5 — CID 154456156

About [2-[3,4-dimethoxy-5-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]-(2,4-dimethylphenyl)carbamic acid

[2-[3,4-dimethoxy-5-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]-(2,4-dimethylphenyl)carbamic acid (PubChem CID 154456156) has the molecular formula C29H38N6O5 and a molecular weight of 550.66 g/mol. Its IUPAC name is [2-[3,4-dimethoxy-5-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]-(2,4-dimethylphenyl)carbamic acid.

Molecular Properties

• Compound Name: [2-[3,4-dimethoxy-5-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]-(2,4-dimethylphenyl)carbamic acid
• PubChem CID: 154456156
• Molecular Formula: C29H38N6O5
• Molecular Weight: 550.66 g/mol
• Exact Mass: 550.29
• IUPAC Name: [2-[3,4-dimethoxy-5-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]-(2,4-dimethylphenyl)carbamic acid
• SMILES: COc1cc(Nc2nccc(N(C(=O)O)c3ccc(C)cc3C)n2)cc(OCCCN2CCN(C)CC2)c1OC
• InChI: InChI=1S/C29H38N6O5/c1-20-7-8-23(21(2)17-20)35(29(36)37)26-9-10-30-28(32-26)31-22-18-24(38-4)27(39-5)25(19-22)40-16-6-11-34-14-12-33(3)13-15-34/h7-10,17-19H,6,11-16H2,1-5H3,(H,36,37)(H,30,31,32)
• InChIKey: QMDBJJDIKIHXCU-UHFFFAOYSA-N
• XLogP: 4.69
• TPSA: 112.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.66
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[3,4-dimethoxy-5-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]-(2,4-dimethylphenyl)carbamic acid?

The IUPAC name of [2-[3,4-dimethoxy-5-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]-(2,4-dimethylphenyl)carbamic acid (CID 154456156) is [2-[3,4-dimethoxy-5-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]-(2,4-dimethylphenyl)carbamic acid.

What is the SMILES notation for [2-[3,4-dimethoxy-5-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]-(2,4-dimethylphenyl)carbamic acid?

The canonical SMILES for [2-[3,4-dimethoxy-5-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]-(2,4-dimethylphenyl)carbamic acid is COc1cc(Nc2nccc(N(C(=O)O)c3ccc(C)cc3C)n2)cc(OCCCN2CCN(C)CC2)c1OC.

What is the InChIKey of [2-[3,4-dimethoxy-5-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]-(2,4-dimethylphenyl)carbamic acid?

The InChIKey is QMDBJJDIKIHXCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N6O5/c1-20-7-8-23(21(2)17-20)35(29(36)37)26-9-10-30-28(32-26)31-22-18-24(38-4)27(39-5)25(19-22)40-16-6-11-34-14-12-33(3)13-15-34/h7-10,17-19H,6,11-16H2,1-5H3,(H,36,37)(H,30,31,32).

What are the key properties of [2-[3,4-dimethoxy-5-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]-(2,4-dimethylphenyl)carbamic acid?

[2-[3,4-dimethoxy-5-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]-(2,4-dimethylphenyl)carbamic acid has a molecular weight of 550.66 g/mol, XLogP of 4.69, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[3,4-dimethoxy-5-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]-(2,4-dimethylphenyl)carbamic acid is sourced from PubChem (CID 154456156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).