2-(2-hydroxynaphthalen-1-yl)-2-[2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)hydrazinyl]acetonitrile

C₁₇H₁₅N₅O₂ — CID 135409031

About 2-(2-hydroxynaphthalen-1-yl)-2-[2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)hydrazinyl]acetonitrile

2-(2-hydroxynaphthalen-1-yl)-2-[2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)hydrazinyl]acetonitrile (PubChem CID 135409031) has the molecular formula C₁₇H₁₅N₅O₂ and a molecular weight of 321.34 g/mol. Its IUPAC name is 2-(2-hydroxynaphthalen-1-yl)-2-[2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)hydrazinyl]acetonitrile.

Molecular Properties

• Compound Name: 2-(2-hydroxynaphthalen-1-yl)-2-[2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)hydrazinyl]acetonitrile
• PubChem CID: 135409031
• Molecular Formula: C₁₇H₁₅N₅O₂
• Molecular Weight: 321.34 g/mol
• Exact Mass: 321.12
• IUPAC Name: 2-(2-hydroxynaphthalen-1-yl)-2-[2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)hydrazinyl]acetonitrile
• SMILES: Cc1cc(=O)[nH]c(NNC(C#N)c2c(O)ccc3ccccc23)n1
• InChI: InChI=1S/C17H15N5O2/c1-10-8-15(24)20-17(19-10)22-21-13(9-18)16-12-5-3-2-4-11(12)6-7-14(16)23/h2-8,13,21,23H,1H3,(H2,19,20,22,24)
• InChIKey: BITKFFANZCHSPD-UHFFFAOYSA-N
• XLogP: 2.12
• TPSA: 113.83 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	321.34
LogP ≤ 5	2.12
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxynaphthalen-1-yl)-2-[2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)hydrazinyl]acetonitrile?

The IUPAC name of 2-(2-hydroxynaphthalen-1-yl)-2-[2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)hydrazinyl]acetonitrile (CID 135409031) is 2-(2-hydroxynaphthalen-1-yl)-2-[2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)hydrazinyl]acetonitrile.

What is the SMILES notation for 2-(2-hydroxynaphthalen-1-yl)-2-[2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)hydrazinyl]acetonitrile?

The canonical SMILES for 2-(2-hydroxynaphthalen-1-yl)-2-[2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)hydrazinyl]acetonitrile is Cc1cc(=O)[nH]c(NNC(C#N)c2c(O)ccc3ccccc23)n1.

What is the InChIKey of 2-(2-hydroxynaphthalen-1-yl)-2-[2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)hydrazinyl]acetonitrile?

The InChIKey is BITKFFANZCHSPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N5O2/c1-10-8-15(24)20-17(19-10)22-21-13(9-18)16-12-5-3-2-4-11(12)6-7-14(16)23/h2-8,13,21,23H,1H3,(H2,19,20,22,24).

What are the key properties of 2-(2-hydroxynaphthalen-1-yl)-2-[2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)hydrazinyl]acetonitrile?

2-(2-hydroxynaphthalen-1-yl)-2-[2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)hydrazinyl]acetonitrile has a molecular weight of 321.34 g/mol, XLogP of 2.12, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-hydroxynaphthalen-1-yl)-2-[2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)hydrazinyl]acetonitrile is sourced from PubChem (CID 135409031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 135409031 — identifiers, structure, computed properties (public domain)

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