6-(4-ethoxycarbonylpiperazin-1-yl)-6-oxo-5-[[2-phenyl-6-(propan-2-ylamino)pyrimidine-4-carbonyl]amino]hexanoic acid

C27H36N6O6 — CID 67462430

About 6-(4-ethoxycarbonylpiperazin-1-yl)-6-oxo-5-[[2-phenyl-6-(propan-2-ylamino)pyrimidine-4-carbonyl]amino]hexanoic acid

6-(4-ethoxycarbonylpiperazin-1-yl)-6-oxo-5-[[2-phenyl-6-(propan-2-ylamino)pyrimidine-4-carbonyl]amino]hexanoic acid (PubChem CID 67462430) has the molecular formula C27H36N6O6 and a molecular weight of 540.62 g/mol. Its IUPAC name is 6-(4-ethoxycarbonylpiperazin-1-yl)-6-oxo-5-[[2-phenyl-6-(propan-2-ylamino)pyrimidine-4-carbonyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: 6-(4-ethoxycarbonylpiperazin-1-yl)-6-oxo-5-[[2-phenyl-6-(propan-2-ylamino)pyrimidine-4-carbonyl]amino]hexanoic acid
• PubChem CID: 67462430
• Molecular Formula: C27H36N6O6
• Molecular Weight: 540.62 g/mol
• Exact Mass: 540.27
• IUPAC Name: 6-(4-ethoxycarbonylpiperazin-1-yl)-6-oxo-5-[[2-phenyl-6-(propan-2-ylamino)pyrimidine-4-carbonyl]amino]hexanoic acid
• SMILES: CCOC(=O)N1CCN(C(=O)C(CCCC(=O)O)NC(=O)c2cc(NC(C)C)nc(-c3ccccc3)n2)CC1
• InChI: InChI=1S/C27H36N6O6/c1-4-39-27(38)33-15-13-32(14-16-33)26(37)20(11-8-12-23(34)35)30-25(36)21-17-22(28-18(2)3)31-24(29-21)19-9-6-5-7-10-19/h5-7,9-10,17-18,20H,4,8,11-16H2,1-3H3,(H,30,36)(H,34,35)(H,28,29,31)
• InChIKey: ZQMGTEQMHIYCPZ-UHFFFAOYSA-N
• XLogP: 2.62
• TPSA: 154.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.62
LogP ≤ 5	2.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-(4-ethoxycarbonylpiperazin-1-yl)-6-oxo-5-[[2-phenyl-6-(propan-2-ylamino)pyrimidine-4-carbonyl]amino]hexanoic acid?

The IUPAC name of 6-(4-ethoxycarbonylpiperazin-1-yl)-6-oxo-5-[[2-phenyl-6-(propan-2-ylamino)pyrimidine-4-carbonyl]amino]hexanoic acid (CID 67462430) is 6-(4-ethoxycarbonylpiperazin-1-yl)-6-oxo-5-[[2-phenyl-6-(propan-2-ylamino)pyrimidine-4-carbonyl]amino]hexanoic acid.

What is the SMILES notation for 6-(4-ethoxycarbonylpiperazin-1-yl)-6-oxo-5-[[2-phenyl-6-(propan-2-ylamino)pyrimidine-4-carbonyl]amino]hexanoic acid?

The canonical SMILES for 6-(4-ethoxycarbonylpiperazin-1-yl)-6-oxo-5-[[2-phenyl-6-(propan-2-ylamino)pyrimidine-4-carbonyl]amino]hexanoic acid is CCOC(=O)N1CCN(C(=O)C(CCCC(=O)O)NC(=O)c2cc(NC(C)C)nc(-c3ccccc3)n2)CC1.

What is the InChIKey of 6-(4-ethoxycarbonylpiperazin-1-yl)-6-oxo-5-[[2-phenyl-6-(propan-2-ylamino)pyrimidine-4-carbonyl]amino]hexanoic acid?

The InChIKey is ZQMGTEQMHIYCPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N6O6/c1-4-39-27(38)33-15-13-32(14-16-33)26(37)20(11-8-12-23(34)35)30-25(36)21-17-22(28-18(2)3)31-24(29-21)19-9-6-5-7-10-19/h5-7,9-10,17-18,20H,4,8,11-16H2,1-3H3,(H,30,36)(H,34,35)(H,28,29,31).

What are the key properties of 6-(4-ethoxycarbonylpiperazin-1-yl)-6-oxo-5-[[2-phenyl-6-(propan-2-ylamino)pyrimidine-4-carbonyl]amino]hexanoic acid?

6-(4-ethoxycarbonylpiperazin-1-yl)-6-oxo-5-[[2-phenyl-6-(propan-2-ylamino)pyrimidine-4-carbonyl]amino]hexanoic acid has a molecular weight of 540.62 g/mol, XLogP of 2.62, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(4-ethoxycarbonylpiperazin-1-yl)-6-oxo-5-[[2-phenyl-6-(propan-2-ylamino)pyrimidine-4-carbonyl]amino]hexanoic acid is sourced from PubChem (CID 67462430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).