2-[(2Z)-2-[(3-methoxy-4-pentoxyphenyl)methylidene]hydrazinyl]-4-propyl-1H-pyrimidin-6-one

C20H28N4O3 — CID 135598816

About 2-[(2Z)-2-[(3-methoxy-4-pentoxyphenyl)methylidene]hydrazinyl]-4-propyl-1H-pyrimidin-6-one

2-[(2Z)-2-[(3-methoxy-4-pentoxyphenyl)methylidene]hydrazinyl]-4-propyl-1H-pyrimidin-6-one (PubChem CID 135598816) has the molecular formula C20H28N4O3 and a molecular weight of 372.47 g/mol. Its IUPAC name is 2-[(2Z)-2-[(3-methoxy-4-pentoxyphenyl)methylidene]hydrazinyl]-4-propyl-1H-pyrimidin-6-one.

Molecular Properties

• Compound Name: 2-[(2Z)-2-[(3-methoxy-4-pentoxyphenyl)methylidene]hydrazinyl]-4-propyl-1H-pyrimidin-6-one
• PubChem CID: 135598816
• Molecular Formula: C20H28N4O3
• Molecular Weight: 372.47 g/mol
• Exact Mass: 372.22
• IUPAC Name: 2-[(2Z)-2-[(3-methoxy-4-pentoxyphenyl)methylidene]hydrazinyl]-4-propyl-1H-pyrimidin-6-one
• SMILES: CCCCCOc1ccc(/C=N\Nc2nc(CCC)cc(=O)[nH]2)cc1OC
• InChI: InChI=1S/C20H28N4O3/c1-4-6-7-11-27-17-10-9-15(12-18(17)26-3)14-21-24-20-22-16(8-5-2)13-19(25)23-20/h9-10,12-14H,4-8,11H2,1-3H3,(H2,22,23,24,25)/b21-14-
• InChIKey: HGAHRXIDHFPBSJ-STZFKDTASA-N
• XLogP: 3.75
• TPSA: 88.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	372.47
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(2Z)-2-[(3-methoxy-4-pentoxyphenyl)methylidene]hydrazinyl]-4-propyl-1H-pyrimidin-6-one?

The IUPAC name of 2-[(2Z)-2-[(3-methoxy-4-pentoxyphenyl)methylidene]hydrazinyl]-4-propyl-1H-pyrimidin-6-one (CID 135598816) is 2-[(2Z)-2-[(3-methoxy-4-pentoxyphenyl)methylidene]hydrazinyl]-4-propyl-1H-pyrimidin-6-one.

What is the SMILES notation for 2-[(2Z)-2-[(3-methoxy-4-pentoxyphenyl)methylidene]hydrazinyl]-4-propyl-1H-pyrimidin-6-one?

The canonical SMILES for 2-[(2Z)-2-[(3-methoxy-4-pentoxyphenyl)methylidene]hydrazinyl]-4-propyl-1H-pyrimidin-6-one is CCCCCOc1ccc(/C=N\Nc2nc(CCC)cc(=O)[nH]2)cc1OC.

What is the InChIKey of 2-[(2Z)-2-[(3-methoxy-4-pentoxyphenyl)methylidene]hydrazinyl]-4-propyl-1H-pyrimidin-6-one?

The InChIKey is HGAHRXIDHFPBSJ-STZFKDTASA-N. The full InChI is InChI=1S/C20H28N4O3/c1-4-6-7-11-27-17-10-9-15(12-18(17)26-3)14-21-24-20-22-16(8-5-2)13-19(25)23-20/h9-10,12-14H,4-8,11H2,1-3H3,(H2,22,23,24,25)/b21-14-.

What are the key properties of 2-[(2Z)-2-[(3-methoxy-4-pentoxyphenyl)methylidene]hydrazinyl]-4-propyl-1H-pyrimidin-6-one?

2-[(2Z)-2-[(3-methoxy-4-pentoxyphenyl)methylidene]hydrazinyl]-4-propyl-1H-pyrimidin-6-one has a molecular weight of 372.47 g/mol, XLogP of 3.75, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2Z)-2-[(3-methoxy-4-pentoxyphenyl)methylidene]hydrazinyl]-4-propyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135598816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).