4-[[6-[3-(dimethylamino)-3-oxoprop-1-enyl]-2-phenylpyrimidine-4-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid

C28H34N6O7 — CID 67459584

About 4-[[6-[3-(dimethylamino)-3-oxoprop-1-enyl]-2-phenylpyrimidine-4-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid

4-[[6-[3-(dimethylamino)-3-oxoprop-1-enyl]-2-phenylpyrimidine-4-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid (PubChem CID 67459584) has the molecular formula C28H34N6O7 and a molecular weight of 566.62 g/mol. Its IUPAC name is 4-[[6-[3-(dimethylamino)-3-oxoprop-1-enyl]-2-phenylpyrimidine-4-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 4-[[6-[3-(dimethylamino)-3-oxoprop-1-enyl]-2-phenylpyrimidine-4-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid
• PubChem CID: 67459584
• Molecular Formula: C28H34N6O7
• Molecular Weight: 566.62 g/mol
• Exact Mass: 566.25
• IUPAC Name: 4-[[6-[3-(dimethylamino)-3-oxoprop-1-enyl]-2-phenylpyrimidine-4-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid
• SMILES: CCOC(=O)N1CCN(C(=O)C(CCC(=O)O)NC(=O)c2cc(C=CC(=O)N(C)C)nc(-c3ccccc3)n2)CC1
• InChI: InChI=1S/C28H34N6O7/c1-4-41-28(40)34-16-14-33(15-17-34)27(39)21(11-13-24(36)37)31-26(38)22-18-20(10-12-23(35)32(2)3)29-25(30-22)19-8-6-5-7-9-19/h5-10,12,18,21H,4,11,13-17H2,1-3H3,(H,31,38)(H,36,37)
• InChIKey: XWUDXDCULKGAOO-UHFFFAOYSA-N
• XLogP: 1.51
• TPSA: 162.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.62
LogP ≤ 5	1.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[6-[3-(dimethylamino)-3-oxoprop-1-enyl]-2-phenylpyrimidine-4-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid?

The IUPAC name of 4-[[6-[3-(dimethylamino)-3-oxoprop-1-enyl]-2-phenylpyrimidine-4-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid (CID 67459584) is 4-[[6-[3-(dimethylamino)-3-oxoprop-1-enyl]-2-phenylpyrimidine-4-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid.

What is the SMILES notation for 4-[[6-[3-(dimethylamino)-3-oxoprop-1-enyl]-2-phenylpyrimidine-4-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid?

The canonical SMILES for 4-[[6-[3-(dimethylamino)-3-oxoprop-1-enyl]-2-phenylpyrimidine-4-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid is CCOC(=O)N1CCN(C(=O)C(CCC(=O)O)NC(=O)c2cc(C=CC(=O)N(C)C)nc(-c3ccccc3)n2)CC1.

What is the InChIKey of 4-[[6-[3-(dimethylamino)-3-oxoprop-1-enyl]-2-phenylpyrimidine-4-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid?

The InChIKey is XWUDXDCULKGAOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N6O7/c1-4-41-28(40)34-16-14-33(15-17-34)27(39)21(11-13-24(36)37)31-26(38)22-18-20(10-12-23(35)32(2)3)29-25(30-22)19-8-6-5-7-9-19/h5-10,12,18,21H,4,11,13-17H2,1-3H3,(H,31,38)(H,36,37).

What are the key properties of 4-[[6-[3-(dimethylamino)-3-oxoprop-1-enyl]-2-phenylpyrimidine-4-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid?

4-[[6-[3-(dimethylamino)-3-oxoprop-1-enyl]-2-phenylpyrimidine-4-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid has a molecular weight of 566.62 g/mol, XLogP of 1.51, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[6-[3-(dimethylamino)-3-oxoprop-1-enyl]-2-phenylpyrimidine-4-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid is sourced from PubChem (CID 67459584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).