4-amino-1-[(2E,4E)-5-amino-5-[4-[(1-benzyl-3-hydroxy-2-oxo-4-pyridinyl)methyl]piperazin-1-yl]penta-2,4-dien-2-yl]pyrimidin-2-one

C26H31N7O3 — CID 138628377

About 4-amino-1-[(2E,4E)-5-amino-5-[4-[(1-benzyl-3-hydroxy-2-oxo-4-pyridinyl)methyl]piperazin-1-yl]penta-2,4-dien-2-yl]pyrimidin-2-one

4-amino-1-[(2E,4E)-5-amino-5-[4-[(1-benzyl-3-hydroxy-2-oxo-4-pyridinyl)methyl]piperazin-1-yl]penta-2,4-dien-2-yl]pyrimidin-2-one (PubChem CID 138628377) has the molecular formula C26H31N7O3 and a molecular weight of 489.58 g/mol. Its IUPAC name is 4-amino-1-[(2E,4E)-5-amino-5-[4-[(1-benzyl-3-hydroxy-2-oxo-4-pyridinyl)methyl]piperazin-1-yl]penta-2,4-dien-2-yl]pyrimidin-2-one.

Molecular Properties

• Compound Name: 4-amino-1-[(2E,4E)-5-amino-5-[4-[(1-benzyl-3-hydroxy-2-oxo-4-pyridinyl)methyl]piperazin-1-yl]penta-2,4-dien-2-yl]pyrimidin-2-one
• PubChem CID: 138628377
• Molecular Formula: C26H31N7O3
• Molecular Weight: 489.58 g/mol
• Exact Mass: 489.25
• IUPAC Name: 4-amino-1-[(2E,4E)-5-amino-5-[4-[(1-benzyl-3-hydroxy-2-oxo-4-pyridinyl)methyl]piperazin-1-yl]penta-2,4-dien-2-yl]pyrimidin-2-one
• SMILES: C/C(=C\C=C(/N)N1CCN(Cc2ccn(Cc3ccccc3)c(=O)c2O)CC1)n1ccc(N)nc1=O
• InChI: InChI=1S/C26H31N7O3/c1-19(33-12-10-22(27)29-26(33)36)7-8-23(28)31-15-13-30(14-16-31)18-21-9-11-32(25(35)24(21)34)17-20-5-3-2-4-6-20/h2-12,34H,13-18,28H2,1H3,(H2,27,29,36)/b19-7+,23-8+
• InChIKey: JLFYRCQRCVKIIW-HLKIKTQDSA-N
• XLogP: 1.22
• TPSA: 135.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.58
LogP ≤ 5	1.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[(2E,4E)-5-amino-5-[4-[(1-benzyl-3-hydroxy-2-oxo-4-pyridinyl)methyl]piperazin-1-yl]penta-2,4-dien-2-yl]pyrimidin-2-one?

The IUPAC name of 4-amino-1-[(2E,4E)-5-amino-5-[4-[(1-benzyl-3-hydroxy-2-oxo-4-pyridinyl)methyl]piperazin-1-yl]penta-2,4-dien-2-yl]pyrimidin-2-one (CID 138628377) is 4-amino-1-[(2E,4E)-5-amino-5-[4-[(1-benzyl-3-hydroxy-2-oxo-4-pyridinyl)methyl]piperazin-1-yl]penta-2,4-dien-2-yl]pyrimidin-2-one.

What is the SMILES notation for 4-amino-1-[(2E,4E)-5-amino-5-[4-[(1-benzyl-3-hydroxy-2-oxo-4-pyridinyl)methyl]piperazin-1-yl]penta-2,4-dien-2-yl]pyrimidin-2-one?

The canonical SMILES for 4-amino-1-[(2E,4E)-5-amino-5-[4-[(1-benzyl-3-hydroxy-2-oxo-4-pyridinyl)methyl]piperazin-1-yl]penta-2,4-dien-2-yl]pyrimidin-2-one is C/C(=C\C=C(/N)N1CCN(Cc2ccn(Cc3ccccc3)c(=O)c2O)CC1)n1ccc(N)nc1=O.

What is the InChIKey of 4-amino-1-[(2E,4E)-5-amino-5-[4-[(1-benzyl-3-hydroxy-2-oxo-4-pyridinyl)methyl]piperazin-1-yl]penta-2,4-dien-2-yl]pyrimidin-2-one?

The InChIKey is JLFYRCQRCVKIIW-HLKIKTQDSA-N. The full InChI is InChI=1S/C26H31N7O3/c1-19(33-12-10-22(27)29-26(33)36)7-8-23(28)31-15-13-30(14-16-31)18-21-9-11-32(25(35)24(21)34)17-20-5-3-2-4-6-20/h2-12,34H,13-18,28H2,1H3,(H2,27,29,36)/b19-7+,23-8+.

What are the key properties of 4-amino-1-[(2E,4E)-5-amino-5-[4-[(1-benzyl-3-hydroxy-2-oxo-4-pyridinyl)methyl]piperazin-1-yl]penta-2,4-dien-2-yl]pyrimidin-2-one?

4-amino-1-[(2E,4E)-5-amino-5-[4-[(1-benzyl-3-hydroxy-2-oxo-4-pyridinyl)methyl]piperazin-1-yl]penta-2,4-dien-2-yl]pyrimidin-2-one has a molecular weight of 489.58 g/mol, XLogP of 1.22, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-1-[(2E,4E)-5-amino-5-[4-[(1-benzyl-3-hydroxy-2-oxo-4-pyridinyl)methyl]piperazin-1-yl]penta-2,4-dien-2-yl]pyrimidin-2-one is sourced from PubChem (CID 138628377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).