2-[2-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile

C₂₂H₁₈ClN₅O₃ — CID 168573220

About 2-[2-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile

2-[2-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile (PubChem CID 168573220) has the molecular formula C₂₂H₁₈ClN₅O₃ and a molecular weight of 435.87 g/mol. Its IUPAC name is 2-[2-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile.

Molecular Properties

• Compound Name: 2-[2-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
• PubChem CID: 168573220
• Molecular Formula: C₂₂H₁₈ClN₅O₃
• Molecular Weight: 435.87 g/mol
• Exact Mass: 435.11
• IUPAC Name: 2-[2-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
• SMILES: C=CCOc1c(Cl)cc(C=NNc2nc(-c3ccccc3)c(C#N)c(=O)[nH]2)cc1OC
• InChI: InChI=1S/C22H18ClN5O3/c1-3-9-31-20-17(23)10-14(11-18(20)30-2)13-25-28-22-26-19(15-7-5-4-6-8-15)16(12-24)21(29)27-22/h3-8,10-11,13H,1,9H2,2H3,(H2,26,27,28,29)
• InChIKey: UGLHBDQGDMAREQ-UHFFFAOYSA-N
• XLogP: 3.98
• TPSA: 112.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	435.87
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyano_pyridone_B(27)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile?

The IUPAC name of 2-[2-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile (CID 168573220) is 2-[2-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile.

What is the SMILES notation for 2-[2-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile?

The canonical SMILES for 2-[2-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile is C=CCOc1c(Cl)cc(C=NNc2nc(-c3ccccc3)c(C#N)c(=O)[nH]2)cc1OC.

What is the InChIKey of 2-[2-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile?

The InChIKey is UGLHBDQGDMAREQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClN5O3/c1-3-9-31-20-17(23)10-14(11-18(20)30-2)13-25-28-22-26-19(15-7-5-4-6-8-15)16(12-24)21(29)27-22/h3-8,10-11,13H,1,9H2,2H3,(H2,26,27,28,29).

What are the key properties of 2-[2-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile?

2-[2-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile has a molecular weight of 435.87 g/mol, XLogP of 3.98, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 168573220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 168573220 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.