ethyl (2Z)-2-cyano-2-(1-phenylpyrimidin-4-ylidene)acetate

C15H13N3O2 — CID 788149

IUPACethyl (2Z)-2-cyano-2-(1-phenylpyrimidin-4-ylidene)acetate
SMILESCCOC(=O)/C(C#N)=C1/C=CN(c2ccccc2)C=N1
InChIInChI=1S/C15H13N3O2/c1-2-20-15(19)13(10-16)14-8-9-18(11-17-14)12-6-4-3-5-7-12/h3-9,11H,2H2,1H3/b14-13-
InChIKeyXUZZXSRZRBGXHG-YPKPFQOOSA-N
MW267.29 g/mol
LogP2.39
Rot. Bonds3

About ethyl (2Z)-2-cyano-2-(1-phenylpyrimidin-4-ylidene)acetate

ethyl (2Z)-2-cyano-2-(1-phenylpyrimidin-4-ylidene)acetate (PubChem CID 788149) has the molecular formula C15H13N3O2 and a molecular weight of 267.29 g/mol. Its IUPAC name is ethyl (2Z)-2-cyano-2-(1-phenylpyrimidin-4-ylidene)acetate.

Molecular Properties

Compound Nameethyl (2Z)-2-cyano-2-(1-phenylpyrimidin-4-ylidene)acetate
PubChem CID788149
Molecular FormulaC15H13N3O2
Molecular Weight267.29 g/mol
Exact Mass267.10
IUPAC Nameethyl (2Z)-2-cyano-2-(1-phenylpyrimidin-4-ylidene)acetate
SMILESCCOC(=O)/C(C#N)=C1/C=CN(c2ccccc2)C=N1
InChIInChI=1S/C15H13N3O2/c1-2-20-15(19)13(10-16)14-8-9-18(11-17-14)12-6-4-3-5-7-12/h3-9,11H,2H2,1H3/b14-13-
InChIKeyXUZZXSRZRBGXHG-YPKPFQOOSA-N
XLogP2.39
TPSA65.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.29
LogP ≤ 52.39
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-phenylpyrimidin-4-ylidene)acetate?
The IUPAC name of ethyl (2Z)-2-cyano-2-(1-phenylpyrimidin-4-ylidene)acetate (CID 788149) is ethyl (2Z)-2-cyano-2-(1-phenylpyrimidin-4-ylidene)acetate.
What is the SMILES notation for ethyl (2Z)-2-cyano-2-(1-phenylpyrimidin-4-ylidene)acetate?
The canonical SMILES for ethyl (2Z)-2-cyano-2-(1-phenylpyrimidin-4-ylidene)acetate is CCOC(=O)/C(C#N)=C1/C=CN(c2ccccc2)C=N1.
What is the InChIKey of ethyl (2Z)-2-cyano-2-(1-phenylpyrimidin-4-ylidene)acetate?
The InChIKey is XUZZXSRZRBGXHG-YPKPFQOOSA-N. The full InChI is InChI=1S/C15H13N3O2/c1-2-20-15(19)13(10-16)14-8-9-18(11-17-14)12-6-4-3-5-7-12/h3-9,11H,2H2,1H3/b14-13-.
What are the key properties of ethyl (2Z)-2-cyano-2-(1-phenylpyrimidin-4-ylidene)acetate?
ethyl (2Z)-2-cyano-2-(1-phenylpyrimidin-4-ylidene)acetate has a molecular weight of 267.29 g/mol, XLogP of 2.39, 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-phenylpyrimidin-4-ylidene)acetate is sourced from PubChem (CID 788149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).