methyl (E)-5-[benzyl-[4-(4-methoxyanilino)-2-morpholin-4-ylpyrimidine-5-carbonyl]amino]pent-3-enoate

C29H33N5O5 — CID 175358335

About methyl (E)-5-[benzyl-[4-(4-methoxyanilino)-2-morpholin-4-ylpyrimidine-5-carbonyl]amino]pent-3-enoate

methyl (E)-5-[benzyl-[4-(4-methoxyanilino)-2-morpholin-4-ylpyrimidine-5-carbonyl]amino]pent-3-enoate (PubChem CID 175358335) has the molecular formula C29H33N5O5 and a molecular weight of 531.61 g/mol. Its IUPAC name is methyl (E)-5-[benzyl-[4-(4-methoxyanilino)-2-morpholin-4-ylpyrimidine-5-carbonyl]amino]pent-3-enoate.

Molecular Properties

• Compound Name: methyl (E)-5-[benzyl-[4-(4-methoxyanilino)-2-morpholin-4-ylpyrimidine-5-carbonyl]amino]pent-3-enoate
• PubChem CID: 175358335
• Molecular Formula: C29H33N5O5
• Molecular Weight: 531.61 g/mol
• Exact Mass: 531.25
• IUPAC Name: methyl (E)-5-[benzyl-[4-(4-methoxyanilino)-2-morpholin-4-ylpyrimidine-5-carbonyl]amino]pent-3-enoate
• SMILES: COC(=O)C/C=C/CN(Cc1ccccc1)C(=O)c1cnc(N2CCOCC2)nc1Nc1ccc(OC)cc1
• InChI: InChI=1S/C29H33N5O5/c1-37-24-13-11-23(12-14-24)31-27-25(20-30-29(32-27)33-16-18-39-19-17-33)28(36)34(15-7-6-10-26(35)38-2)21-22-8-4-3-5-9-22/h3-9,11-14,20H,10,15-19,21H2,1-2H3,(H,30,31,32)/b7-6+
• InChIKey: MQLRPRUBXXNDOA-VOTSOKGWSA-N
• XLogP: 3.83
• TPSA: 106.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.61
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (E)-5-[benzyl-[4-(4-methoxyanilino)-2-morpholin-4-ylpyrimidine-5-carbonyl]amino]pent-3-enoate?

The IUPAC name of methyl (E)-5-[benzyl-[4-(4-methoxyanilino)-2-morpholin-4-ylpyrimidine-5-carbonyl]amino]pent-3-enoate (CID 175358335) is methyl (E)-5-[benzyl-[4-(4-methoxyanilino)-2-morpholin-4-ylpyrimidine-5-carbonyl]amino]pent-3-enoate.

What is the SMILES notation for methyl (E)-5-[benzyl-[4-(4-methoxyanilino)-2-morpholin-4-ylpyrimidine-5-carbonyl]amino]pent-3-enoate?

The canonical SMILES for methyl (E)-5-[benzyl-[4-(4-methoxyanilino)-2-morpholin-4-ylpyrimidine-5-carbonyl]amino]pent-3-enoate is COC(=O)C/C=C/CN(Cc1ccccc1)C(=O)c1cnc(N2CCOCC2)nc1Nc1ccc(OC)cc1.

What is the InChIKey of methyl (E)-5-[benzyl-[4-(4-methoxyanilino)-2-morpholin-4-ylpyrimidine-5-carbonyl]amino]pent-3-enoate?

The InChIKey is MQLRPRUBXXNDOA-VOTSOKGWSA-N. The full InChI is InChI=1S/C29H33N5O5/c1-37-24-13-11-23(12-14-24)31-27-25(20-30-29(32-27)33-16-18-39-19-17-33)28(36)34(15-7-6-10-26(35)38-2)21-22-8-4-3-5-9-22/h3-9,11-14,20H,10,15-19,21H2,1-2H3,(H,30,31,32)/b7-6+.

What are the key properties of methyl (E)-5-[benzyl-[4-(4-methoxyanilino)-2-morpholin-4-ylpyrimidine-5-carbonyl]amino]pent-3-enoate?

methyl (E)-5-[benzyl-[4-(4-methoxyanilino)-2-morpholin-4-ylpyrimidine-5-carbonyl]amino]pent-3-enoate has a molecular weight of 531.61 g/mol, XLogP of 3.83, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (E)-5-[benzyl-[4-(4-methoxyanilino)-2-morpholin-4-ylpyrimidine-5-carbonyl]amino]pent-3-enoate is sourced from PubChem (CID 175358335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).