4-[2-chloro-4-(diethylcarbamoyl)phenoxy]-N-(2,6-dimethylphenyl)-2-[3-(3-piperidin-1-ylpropoxy)anilino]pyrimidine-5-carboxamide

C38H45ClN6O4 — CID 69068715

About 4-[2-chloro-4-(diethylcarbamoyl)phenoxy]-N-(2,6-dimethylphenyl)-2-[3-(3-piperidin-1-ylpropoxy)anilino]pyrimidine-5-carboxamide

4-[2-chloro-4-(diethylcarbamoyl)phenoxy]-N-(2,6-dimethylphenyl)-2-[3-(3-piperidin-1-ylpropoxy)anilino]pyrimidine-5-carboxamide (PubChem CID 69068715) has the molecular formula C38H45ClN6O4 and a molecular weight of 685.27 g/mol. Its IUPAC name is 4-[2-chloro-4-(diethylcarbamoyl)phenoxy]-N-(2,6-dimethylphenyl)-2-[3-(3-piperidin-1-ylpropoxy)anilino]pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: 4-[2-chloro-4-(diethylcarbamoyl)phenoxy]-N-(2,6-dimethylphenyl)-2-[3-(3-piperidin-1-ylpropoxy)anilino]pyrimidine-5-carboxamide
• PubChem CID: 69068715
• Molecular Formula: C38H45ClN6O4
• Molecular Weight: 685.27 g/mol
• Exact Mass: 684.32
• IUPAC Name: 4-[2-chloro-4-(diethylcarbamoyl)phenoxy]-N-(2,6-dimethylphenyl)-2-[3-(3-piperidin-1-ylpropoxy)anilino]pyrimidine-5-carboxamide
• SMILES: CCN(CC)C(=O)c1ccc(Oc2nc(Nc3cccc(OCCCN4CCCCC4)c3)ncc2C(=O)Nc2c(C)cccc2C)c(Cl)c1
• InChI: InChI=1S/C38H45ClN6O4/c1-5-45(6-2)37(47)28-17-18-33(32(39)23-28)49-36-31(35(46)42-34-26(3)13-10-14-27(34)4)25-40-38(43-36)41-29-15-11-16-30(24-29)48-22-12-21-44-19-8-7-9-20-44/h10-11,13-18,23-25H,5-9,12,19-22H2,1-4H3,(H,42,46)(H,40,41,43)
• InChIKey: LAYASIACWOEXEI-UHFFFAOYSA-N
• XLogP: 8.27
• TPSA: 108.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	685.27
LogP ≤ 5	8.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-chloro-4-(diethylcarbamoyl)phenoxy]-N-(2,6-dimethylphenyl)-2-[3-(3-piperidin-1-ylpropoxy)anilino]pyrimidine-5-carboxamide?

The IUPAC name of 4-[2-chloro-4-(diethylcarbamoyl)phenoxy]-N-(2,6-dimethylphenyl)-2-[3-(3-piperidin-1-ylpropoxy)anilino]pyrimidine-5-carboxamide (CID 69068715) is 4-[2-chloro-4-(diethylcarbamoyl)phenoxy]-N-(2,6-dimethylphenyl)-2-[3-(3-piperidin-1-ylpropoxy)anilino]pyrimidine-5-carboxamide.

What is the SMILES notation for 4-[2-chloro-4-(diethylcarbamoyl)phenoxy]-N-(2,6-dimethylphenyl)-2-[3-(3-piperidin-1-ylpropoxy)anilino]pyrimidine-5-carboxamide?

The canonical SMILES for 4-[2-chloro-4-(diethylcarbamoyl)phenoxy]-N-(2,6-dimethylphenyl)-2-[3-(3-piperidin-1-ylpropoxy)anilino]pyrimidine-5-carboxamide is CCN(CC)C(=O)c1ccc(Oc2nc(Nc3cccc(OCCCN4CCCCC4)c3)ncc2C(=O)Nc2c(C)cccc2C)c(Cl)c1.

What is the InChIKey of 4-[2-chloro-4-(diethylcarbamoyl)phenoxy]-N-(2,6-dimethylphenyl)-2-[3-(3-piperidin-1-ylpropoxy)anilino]pyrimidine-5-carboxamide?

The InChIKey is LAYASIACWOEXEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H45ClN6O4/c1-5-45(6-2)37(47)28-17-18-33(32(39)23-28)49-36-31(35(46)42-34-26(3)13-10-14-27(34)4)25-40-38(43-36)41-29-15-11-16-30(24-29)48-22-12-21-44-19-8-7-9-20-44/h10-11,13-18,23-25H,5-9,12,19-22H2,1-4H3,(H,42,46)(H,40,41,43).

What are the key properties of 4-[2-chloro-4-(diethylcarbamoyl)phenoxy]-N-(2,6-dimethylphenyl)-2-[3-(3-piperidin-1-ylpropoxy)anilino]pyrimidine-5-carboxamide?

4-[2-chloro-4-(diethylcarbamoyl)phenoxy]-N-(2,6-dimethylphenyl)-2-[3-(3-piperidin-1-ylpropoxy)anilino]pyrimidine-5-carboxamide has a molecular weight of 685.27 g/mol, XLogP of 8.27, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-chloro-4-(diethylcarbamoyl)phenoxy]-N-(2,6-dimethylphenyl)-2-[3-(3-piperidin-1-ylpropoxy)anilino]pyrimidine-5-carboxamide is sourced from PubChem (CID 69068715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).