2-[2-[[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile

C27H21Cl2N5O3 — CID 168572872

About 2-[2-[[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile

2-[2-[[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile (PubChem CID 168572872) has the molecular formula C27H21Cl2N5O3 and a molecular weight of 534.40 g/mol. Its IUPAC name is 2-[2-[[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile.

Molecular Properties

• Compound Name: 2-[2-[[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
• PubChem CID: 168572872
• Molecular Formula: C27H21Cl2N5O3
• Molecular Weight: 534.40 g/mol
• Exact Mass: 533.10
• IUPAC Name: 2-[2-[[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
• SMILES: CCOc1cc(C=NNc2nc(-c3ccccc3)c(C#N)c(=O)[nH]2)ccc1OCc1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C27H21Cl2N5O3/c1-2-36-24-13-17(9-11-23(24)37-16-18-8-10-21(28)22(29)12-18)15-31-34-27-32-25(19-6-4-3-5-7-19)20(14-30)26(35)33-27/h3-13,15H,2,16H2,1H3,(H2,32,33,34,35)
• InChIKey: WFCAHWKWWDVTRM-UHFFFAOYSA-N
• XLogP: 6.04
• TPSA: 112.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.40
LogP ≤ 5	6.04
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[2-[[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile (CID 168572872) is 2-[2-[[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile.

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

The canonical SMILES for 2-[2-[[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile is CCOc1cc(C=NNc2nc(-c3ccccc3)c(C#N)c(=O)[nH]2)ccc1OCc1ccc(Cl)c(Cl)c1.

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

The InChIKey is WFCAHWKWWDVTRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21Cl2N5O3/c1-2-36-24-13-17(9-11-23(24)37-16-18-8-10-21(28)22(29)12-18)15-31-34-27-32-25(19-6-4-3-5-7-19)20(14-30)26(35)33-27/h3-13,15H,2,16H2,1H3,(H2,32,33,34,35).

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

2-[2-[[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile has a molecular weight of 534.40 g/mol, XLogP of 6.04, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 168572872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).