ethyl (2Z)-2-cyano-2-[1-(4-methylphenyl)pyrimidin-4-ylidene]acetate

C16H15N3O2 — CID 787456

IUPACethyl (2Z)-2-cyano-2-[1-(4-methylphenyl)pyrimidin-4-ylidene]acetate
SMILESCCOC(=O)/C(C#N)=C1/C=CN(c2ccc(C)cc2)C=N1
InChIInChI=1S/C16H15N3O2/c1-3-21-16(20)14(10-17)15-8-9-19(11-18-15)13-6-4-12(2)5-7-13/h4-9,11H,3H2,1-2H3/b15-14-
InChIKeyZIJVAFAOGXCOHO-PFONDFGASA-N
MW281.31 g/mol
LogP2.70
Rot. Bonds3

About ethyl (2Z)-2-cyano-2-[1-(4-methylphenyl)pyrimidin-4-ylidene]acetate

ethyl (2Z)-2-cyano-2-[1-(4-methylphenyl)pyrimidin-4-ylidene]acetate (PubChem CID 787456) has the molecular formula C16H15N3O2 and a molecular weight of 281.31 g/mol. Its IUPAC name is ethyl (2Z)-2-cyano-2-[1-(4-methylphenyl)pyrimidin-4-ylidene]acetate.

Molecular Properties

Compound Nameethyl (2Z)-2-cyano-2-[1-(4-methylphenyl)pyrimidin-4-ylidene]acetate
PubChem CID787456
Molecular FormulaC16H15N3O2
Molecular Weight281.31 g/mol
Exact Mass281.12
IUPAC Nameethyl (2Z)-2-cyano-2-[1-(4-methylphenyl)pyrimidin-4-ylidene]acetate
SMILESCCOC(=O)/C(C#N)=C1/C=CN(c2ccc(C)cc2)C=N1
InChIInChI=1S/C16H15N3O2/c1-3-21-16(20)14(10-17)15-8-9-19(11-18-15)13-6-4-12(2)5-7-13/h4-9,11H,3H2,1-2H3/b15-14-
InChIKeyZIJVAFAOGXCOHO-PFONDFGASA-N
XLogP2.70
TPSA65.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (2Z)-2-cyano-2-[1-(4-methylphenyl)pyrimidin-4-ylidene]acetate?
The IUPAC name of ethyl (2Z)-2-cyano-2-[1-(4-methylphenyl)pyrimidin-4-ylidene]acetate (CID 787456) is ethyl (2Z)-2-cyano-2-[1-(4-methylphenyl)pyrimidin-4-ylidene]acetate.
What is the SMILES notation for ethyl (2Z)-2-cyano-2-[1-(4-methylphenyl)pyrimidin-4-ylidene]acetate?
The canonical SMILES for ethyl (2Z)-2-cyano-2-[1-(4-methylphenyl)pyrimidin-4-ylidene]acetate is CCOC(=O)/C(C#N)=C1/C=CN(c2ccc(C)cc2)C=N1.
What is the InChIKey of ethyl (2Z)-2-cyano-2-[1-(4-methylphenyl)pyrimidin-4-ylidene]acetate?
The InChIKey is ZIJVAFAOGXCOHO-PFONDFGASA-N. The full InChI is InChI=1S/C16H15N3O2/c1-3-21-16(20)14(10-17)15-8-9-19(11-18-15)13-6-4-12(2)5-7-13/h4-9,11H,3H2,1-2H3/b15-14-.
What are the key properties of ethyl (2Z)-2-cyano-2-[1-(4-methylphenyl)pyrimidin-4-ylidene]acetate?
ethyl (2Z)-2-cyano-2-[1-(4-methylphenyl)pyrimidin-4-ylidene]acetate has a molecular weight of 281.31 g/mol, XLogP of 2.70, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z)-2-cyano-2-[1-(4-methylphenyl)pyrimidin-4-ylidene]acetate is sourced from PubChem (CID 787456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).