2-(2-methoxyethoxy)-6-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]-N-(oxan-4-yloxy)pyrimidine-4-carboxamide

C32H36N4O6 — CID 87563406

About 2-(2-methoxyethoxy)-6-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]-N-(oxan-4-yloxy)pyrimidine-4-carboxamide

2-(2-methoxyethoxy)-6-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]-N-(oxan-4-yloxy)pyrimidine-4-carboxamide (PubChem CID 87563406) has the molecular formula C32H36N4O6 and a molecular weight of 572.66 g/mol. Its IUPAC name is 2-(2-methoxyethoxy)-6-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]-N-(oxan-4-yloxy)pyrimidine-4-carboxamide.

Molecular Properties

• Compound Name: 2-(2-methoxyethoxy)-6-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]-N-(oxan-4-yloxy)pyrimidine-4-carboxamide
• PubChem CID: 87563406
• Molecular Formula: C32H36N4O6
• Molecular Weight: 572.66 g/mol
• Exact Mass: 572.26
• IUPAC Name: 2-(2-methoxyethoxy)-6-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]-N-(oxan-4-yloxy)pyrimidine-4-carboxamide
• SMILES: COCCOc1nc(C(=O)NOC2CCOCC2)cc(-c2ccc(C#Cc3ccc(CN4CCOCC4)cc3)cc2)n1
• InChI: InChI=1S/C32H36N4O6/c1-38-20-21-41-32-33-29(22-30(34-32)31(37)35-42-28-12-16-39-17-13-28)27-10-8-25(9-11-27)3-2-24-4-6-26(7-5-24)23-36-14-18-40-19-15-36/h4-11,22,28H,12-21,23H2,1H3,(H,35,37)
• InChIKey: OBKMHOAJTQWVSP-UHFFFAOYSA-N
• XLogP: 3.24
• TPSA: 104.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.66
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxyethoxy)-6-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]-N-(oxan-4-yloxy)pyrimidine-4-carboxamide?

The IUPAC name of 2-(2-methoxyethoxy)-6-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]-N-(oxan-4-yloxy)pyrimidine-4-carboxamide (CID 87563406) is 2-(2-methoxyethoxy)-6-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]-N-(oxan-4-yloxy)pyrimidine-4-carboxamide.

What is the SMILES notation for 2-(2-methoxyethoxy)-6-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]-N-(oxan-4-yloxy)pyrimidine-4-carboxamide?

The canonical SMILES for 2-(2-methoxyethoxy)-6-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]-N-(oxan-4-yloxy)pyrimidine-4-carboxamide is COCCOc1nc(C(=O)NOC2CCOCC2)cc(-c2ccc(C#Cc3ccc(CN4CCOCC4)cc3)cc2)n1.

What is the InChIKey of 2-(2-methoxyethoxy)-6-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]-N-(oxan-4-yloxy)pyrimidine-4-carboxamide?

The InChIKey is OBKMHOAJTQWVSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N4O6/c1-38-20-21-41-32-33-29(22-30(34-32)31(37)35-42-28-12-16-39-17-13-28)27-10-8-25(9-11-27)3-2-24-4-6-26(7-5-24)23-36-14-18-40-19-15-36/h4-11,22,28H,12-21,23H2,1H3,(H,35,37).

What are the key properties of 2-(2-methoxyethoxy)-6-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]-N-(oxan-4-yloxy)pyrimidine-4-carboxamide?

2-(2-methoxyethoxy)-6-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]-N-(oxan-4-yloxy)pyrimidine-4-carboxamide has a molecular weight of 572.66 g/mol, XLogP of 3.24, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-methoxyethoxy)-6-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]-N-(oxan-4-yloxy)pyrimidine-4-carboxamide is sourced from PubChem (CID 87563406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).