N-hydroxy-2-(2-morpholin-4-ylethoxy)-6-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]pyrimidine-4-carboxamide

C30H33N5O5 — CID 87563400

About N-hydroxy-2-(2-morpholin-4-ylethoxy)-6-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]pyrimidine-4-carboxamide

N-hydroxy-2-(2-morpholin-4-ylethoxy)-6-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]pyrimidine-4-carboxamide (PubChem CID 87563400) has the molecular formula C30H33N5O5 and a molecular weight of 543.62 g/mol. Its IUPAC name is N-hydroxy-2-(2-morpholin-4-ylethoxy)-6-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]pyrimidine-4-carboxamide.

Molecular Properties

• Compound Name: N-hydroxy-2-(2-morpholin-4-ylethoxy)-6-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]pyrimidine-4-carboxamide
• PubChem CID: 87563400
• Molecular Formula: C30H33N5O5
• Molecular Weight: 543.62 g/mol
• Exact Mass: 543.25
• IUPAC Name: N-hydroxy-2-(2-morpholin-4-ylethoxy)-6-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]pyrimidine-4-carboxamide
• SMILES: O=C(NO)c1cc(-c2ccc(C#Cc3ccc(CN4CCOCC4)cc3)cc2)nc(OCCN2CCOCC2)n1
• InChI: InChI=1S/C30H33N5O5/c36-29(33-37)28-21-27(31-30(32-28)40-20-15-34-11-16-38-17-12-34)26-9-7-24(8-10-26)2-1-23-3-5-25(6-4-23)22-35-13-18-39-19-14-35/h3-10,21,37H,11-20,22H2,(H,33,36)
• InChIKey: RTFWIRPLFWVCTL-UHFFFAOYSA-N
• XLogP: 2.21
• TPSA: 109.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.62
LogP ≤ 5	2.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydroxamic_acid', '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 N-hydroxy-2-(2-morpholin-4-ylethoxy)-6-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]pyrimidine-4-carboxamide?

The IUPAC name of N-hydroxy-2-(2-morpholin-4-ylethoxy)-6-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]pyrimidine-4-carboxamide (CID 87563400) is N-hydroxy-2-(2-morpholin-4-ylethoxy)-6-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]pyrimidine-4-carboxamide.

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

The canonical SMILES for N-hydroxy-2-(2-morpholin-4-ylethoxy)-6-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]pyrimidine-4-carboxamide is O=C(NO)c1cc(-c2ccc(C#Cc3ccc(CN4CCOCC4)cc3)cc2)nc(OCCN2CCOCC2)n1.

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

The InChIKey is RTFWIRPLFWVCTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N5O5/c36-29(33-37)28-21-27(31-30(32-28)40-20-15-34-11-16-38-17-12-34)26-9-7-24(8-10-26)2-1-23-3-5-25(6-4-23)22-35-13-18-39-19-14-35/h3-10,21,37H,11-20,22H2,(H,33,36).

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

N-hydroxy-2-(2-morpholin-4-ylethoxy)-6-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]pyrimidine-4-carboxamide has a molecular weight of 543.62 g/mol, XLogP of 2.21, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-hydroxy-2-(2-morpholin-4-ylethoxy)-6-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]pyrimidine-4-carboxamide is sourced from PubChem (CID 87563400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).