ethyl 2-cyano-2-[4-(2-hydroxyphenyl)-1H-pyrimidin-6-ylidene]acetate

C15H13N3O3 — CID 110209112

IUPACethyl 2-cyano-2-[4-(2-hydroxyphenyl)-1H-pyrimidin-6-ylidene]acetate
SMILESCCOC(=O)C(C#N)=C1C=C(c2ccccc2O)N=CN1
InChIInChI=1S/C15H13N3O3/c1-2-21-15(20)11(8-16)13-7-12(17-9-18-13)10-5-3-4-6-14(10)19/h3-7,9,19H,2H2,1H3,(H,17,18)
InChIKeyJGBBIRJHHIXAKQ-UHFFFAOYSA-N
MW283.29 g/mol
LogP1.71
Rot. Bonds3

About ethyl 2-cyano-2-[4-(2-hydroxyphenyl)-1H-pyrimidin-6-ylidene]acetate

ethyl 2-cyano-2-[4-(2-hydroxyphenyl)-1H-pyrimidin-6-ylidene]acetate (PubChem CID 110209112) has the molecular formula C15H13N3O3 and a molecular weight of 283.29 g/mol. Its IUPAC name is ethyl 2-cyano-2-[4-(2-hydroxyphenyl)-1H-pyrimidin-6-ylidene]acetate.

Molecular Properties

Compound Nameethyl 2-cyano-2-[4-(2-hydroxyphenyl)-1H-pyrimidin-6-ylidene]acetate
PubChem CID110209112
Molecular FormulaC15H13N3O3
Molecular Weight283.29 g/mol
Exact Mass283.10
IUPAC Nameethyl 2-cyano-2-[4-(2-hydroxyphenyl)-1H-pyrimidin-6-ylidene]acetate
SMILESCCOC(=O)C(C#N)=C1C=C(c2ccccc2O)N=CN1
InChIInChI=1S/C15H13N3O3/c1-2-21-15(20)11(8-16)13-7-12(17-9-18-13)10-5-3-4-6-14(10)19/h3-7,9,19H,2H2,1H3,(H,17,18)
InChIKeyJGBBIRJHHIXAKQ-UHFFFAOYSA-N
XLogP1.71
TPSA94.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.29
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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Related Compounds

ethyl 2-cyano-2-(1H-quinazolin-4-ylidene)acetate
CID 171134045
ethyl (2E)-2-cyano-2-(4-methyl-1H-quinolin-2-ylidene)acetate
CID 6175174
ethyl (2E)-2-cyano-2-(1H-pyrimidin-6-ylidene)acetate
CID 12910401
ethyl (2E)-2-cyano-2-(1H-quinolin-2-ylidene)acetate
CID 5382690
ethyl 2-cyano-2-(3,4-dihydro-1H-naphthalen-2-ylidene)acetate
CID 71351323
CID 11130541
CID 11130541
ethyl (2Z)-2-cyano-2-(2-methylchromen-4-ylidene)acetate
CID 177497164
ethyl (E)-2-cyano-3-[4-(2-hydroxyphenyl)phenyl]but-2-enoate
CID 75366207
ethyl (2Z)-2-cyano-2-(3-oxo-1,4-dihydroquinoxalin-2-ylidene)acetate
CID 10587231
ethyl (2Z)-2-cyano-2-[3-(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)isoindol-1-ylidene]acetate
CID 164995154
ethyl (2Z)-2-cyano-2-(2-phenylthiochromen-4-ylidene)acetate
CID 6048317
ethyl 2-cyano-2-(3,4-dihydro-1H-quinazolin-2-ylidene)acetate
CID 3614355

Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyano-2-[4-(2-hydroxyphenyl)-1H-pyrimidin-6-ylidene]acetate?
The IUPAC name of ethyl 2-cyano-2-[4-(2-hydroxyphenyl)-1H-pyrimidin-6-ylidene]acetate (CID 110209112) is ethyl 2-cyano-2-[4-(2-hydroxyphenyl)-1H-pyrimidin-6-ylidene]acetate.
What is the SMILES notation for ethyl 2-cyano-2-[4-(2-hydroxyphenyl)-1H-pyrimidin-6-ylidene]acetate?
The canonical SMILES for ethyl 2-cyano-2-[4-(2-hydroxyphenyl)-1H-pyrimidin-6-ylidene]acetate is CCOC(=O)C(C#N)=C1C=C(c2ccccc2O)N=CN1.
What is the InChIKey of ethyl 2-cyano-2-[4-(2-hydroxyphenyl)-1H-pyrimidin-6-ylidene]acetate?
The InChIKey is JGBBIRJHHIXAKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O3/c1-2-21-15(20)11(8-16)13-7-12(17-9-18-13)10-5-3-4-6-14(10)19/h3-7,9,19H,2H2,1H3,(H,17,18).
What are the key properties of ethyl 2-cyano-2-[4-(2-hydroxyphenyl)-1H-pyrimidin-6-ylidene]acetate?
ethyl 2-cyano-2-[4-(2-hydroxyphenyl)-1H-pyrimidin-6-ylidene]acetate has a molecular weight of 283.29 g/mol, XLogP of 1.71, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyano-2-[4-(2-hydroxyphenyl)-1H-pyrimidin-6-ylidene]acetate is sourced from PubChem (CID 110209112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).