[(2,5-dimethoxyphenyl)-(2,6-dimethoxyphenyl)methyl]-[2-[3-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]carbamic acid

C36H43N5O7 — CID 69204397

About [(2,5-dimethoxyphenyl)-(2,6-dimethoxyphenyl)methyl]-[2-[3-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]carbamic acid

[(2,5-dimethoxyphenyl)-(2,6-dimethoxyphenyl)methyl]-[2-[3-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]carbamic acid (PubChem CID 69204397) has the molecular formula C36H43N5O7 and a molecular weight of 657.77 g/mol. Its IUPAC name is [(2,5-dimethoxyphenyl)-(2,6-dimethoxyphenyl)methyl]-[2-[3-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]carbamic acid.

Molecular Properties

• Compound Name: [(2,5-dimethoxyphenyl)-(2,6-dimethoxyphenyl)methyl]-[2-[3-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]carbamic acid
• PubChem CID: 69204397
• Molecular Formula: C36H43N5O7
• Molecular Weight: 657.77 g/mol
• Exact Mass: 657.32
• IUPAC Name: [(2,5-dimethoxyphenyl)-(2,6-dimethoxyphenyl)methyl]-[2-[3-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]carbamic acid
• SMILES: COc1ccc(OC)c(C(c2c(OC)cccc2OC)N(C(=O)O)c2ccnc(Nc3cccc(OCCCN4CCCCC4)c3)n2)c1
• InChI: InChI=1S/C36H43N5O7/c1-44-26-15-16-29(45-2)28(24-26)34(33-30(46-3)13-9-14-31(33)47-4)41(36(42)43)32-17-18-37-35(39-32)38-25-11-8-12-27(23-25)48-22-10-21-40-19-6-5-7-20-40/h8-9,11-18,23-24,34H,5-7,10,19-22H2,1-4H3,(H,42,43)(H,37,38,39)
• InChIKey: IAFCBXCCGMBFFJ-UHFFFAOYSA-N
• XLogP: 6.78
• TPSA: 127.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.77
LogP ≤ 5	6.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2,5-dimethoxyphenyl)-(2,6-dimethoxyphenyl)methyl]-[2-[3-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]carbamic acid?

The IUPAC name of [(2,5-dimethoxyphenyl)-(2,6-dimethoxyphenyl)methyl]-[2-[3-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]carbamic acid (CID 69204397) is [(2,5-dimethoxyphenyl)-(2,6-dimethoxyphenyl)methyl]-[2-[3-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]carbamic acid.

What is the SMILES notation for [(2,5-dimethoxyphenyl)-(2,6-dimethoxyphenyl)methyl]-[2-[3-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]carbamic acid?

The canonical SMILES for [(2,5-dimethoxyphenyl)-(2,6-dimethoxyphenyl)methyl]-[2-[3-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]carbamic acid is COc1ccc(OC)c(C(c2c(OC)cccc2OC)N(C(=O)O)c2ccnc(Nc3cccc(OCCCN4CCCCC4)c3)n2)c1.

What is the InChIKey of [(2,5-dimethoxyphenyl)-(2,6-dimethoxyphenyl)methyl]-[2-[3-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]carbamic acid?

The InChIKey is IAFCBXCCGMBFFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H43N5O7/c1-44-26-15-16-29(45-2)28(24-26)34(33-30(46-3)13-9-14-31(33)47-4)41(36(42)43)32-17-18-37-35(39-32)38-25-11-8-12-27(23-25)48-22-10-21-40-19-6-5-7-20-40/h8-9,11-18,23-24,34H,5-7,10,19-22H2,1-4H3,(H,42,43)(H,37,38,39).

What are the key properties of [(2,5-dimethoxyphenyl)-(2,6-dimethoxyphenyl)methyl]-[2-[3-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]carbamic acid?

[(2,5-dimethoxyphenyl)-(2,6-dimethoxyphenyl)methyl]-[2-[3-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]carbamic acid has a molecular weight of 657.77 g/mol, XLogP of 6.78, 15 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2,5-dimethoxyphenyl)-(2,6-dimethoxyphenyl)methyl]-[2-[3-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]carbamic acid is sourced from PubChem (CID 69204397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).