ethyl 2-cyano-3-[(4,6-dimethylpyrimidin-2-yl)amino]prop-2-enoate

C12H14N4O2 — CID 4155297

IUPACethyl 2-cyano-3-[(4,6-dimethylpyrimidin-2-yl)amino]prop-2-enoate
SMILESCCOC(=O)C(C#N)=CNc1nc(C)cc(C)n1
InChIInChI=1S/C12H14N4O2/c1-4-18-11(17)10(6-13)7-14-12-15-8(2)5-9(3)16-12/h5,7H,4H2,1-3H3,(H,14,15,16)
InChIKeyWPQPBJSWBNHBIP-UHFFFAOYSA-N
MW246.27 g/mol
LogP1.48
Rot. Bonds4

About ethyl 2-cyano-3-[(4,6-dimethylpyrimidin-2-yl)amino]prop-2-enoate

ethyl 2-cyano-3-[(4,6-dimethylpyrimidin-2-yl)amino]prop-2-enoate (PubChem CID 4155297) has the molecular formula C12H14N4O2 and a molecular weight of 246.27 g/mol. Its IUPAC name is ethyl 2-cyano-3-[(4,6-dimethylpyrimidin-2-yl)amino]prop-2-enoate.

Molecular Properties

Compound Nameethyl 2-cyano-3-[(4,6-dimethylpyrimidin-2-yl)amino]prop-2-enoate
PubChem CID4155297
Molecular FormulaC12H14N4O2
Molecular Weight246.27 g/mol
Exact Mass246.11
IUPAC Nameethyl 2-cyano-3-[(4,6-dimethylpyrimidin-2-yl)amino]prop-2-enoate
SMILESCCOC(=O)C(C#N)=CNc1nc(C)cc(C)n1
InChIInChI=1S/C12H14N4O2/c1-4-18-11(17)10(6-13)7-14-12-15-8(2)5-9(3)16-12/h5,7H,4H2,1-3H3,(H,14,15,16)
InChIKeyWPQPBJSWBNHBIP-UHFFFAOYSA-N
XLogP1.48
TPSA87.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 51.48
H-Bond Donors ≤ 51
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 (E)-2-cyano-3-[(6-methyl-2-pyridinyl)amino]prop-2-enoate
CID 8811343
ethyl 2-cyano-3-[(4-methyl-1,3-thiazol-2-yl)amino]prop-2-enoate
CID 53397784
(3-phenoxyphenyl)methyl 2-cyano-3-[(4,6-dimethylpyrimidin-2-yl)amino]prop-2-enoate
CID 4610030
ethyl (E)-2-cyano-3-(3,5-dichloroanilino)prop-2-enoate
CID 8811229
ethyl 2-cyano-3-(quinolin-2-ylamino)prop-2-enoate
CID 70633577
ethyl (E)-2-cyano-3-(2,4,5-trichloroanilino)prop-2-enoate
CID 17154962
ethyl 2-cyano-3-[(3,5-dimethyl-2-pyridinyl)amino]prop-2-enoate
CID 70591492
ethyl 2-cyano-3-(2,6-dimethylanilino)prop-2-enoate
CID 70458010
ethyl (E)-3-(4-aminoanilino)-2-cyanoprop-2-enoate
CID 13010812
methyl 3-[[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]amino]naphthalene-2-carboxylate
CID 75363765
ethyl (Z)-2-cyano-3-[(5-methyl-2-pyridinyl)amino]prop-2-enoate
CID 6123042
ethyl (Z)-2-cyano-3-(4-ethoxyanilino)prop-2-enoate
CID 23722954

Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyano-3-[(4,6-dimethylpyrimidin-2-yl)amino]prop-2-enoate?
The IUPAC name of ethyl 2-cyano-3-[(4,6-dimethylpyrimidin-2-yl)amino]prop-2-enoate (CID 4155297) is ethyl 2-cyano-3-[(4,6-dimethylpyrimidin-2-yl)amino]prop-2-enoate.
What is the SMILES notation for ethyl 2-cyano-3-[(4,6-dimethylpyrimidin-2-yl)amino]prop-2-enoate?
The canonical SMILES for ethyl 2-cyano-3-[(4,6-dimethylpyrimidin-2-yl)amino]prop-2-enoate is CCOC(=O)C(C#N)=CNc1nc(C)cc(C)n1.
What is the InChIKey of ethyl 2-cyano-3-[(4,6-dimethylpyrimidin-2-yl)amino]prop-2-enoate?
The InChIKey is WPQPBJSWBNHBIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O2/c1-4-18-11(17)10(6-13)7-14-12-15-8(2)5-9(3)16-12/h5,7H,4H2,1-3H3,(H,14,15,16).
What are the key properties of ethyl 2-cyano-3-[(4,6-dimethylpyrimidin-2-yl)amino]prop-2-enoate?
ethyl 2-cyano-3-[(4,6-dimethylpyrimidin-2-yl)amino]prop-2-enoate has a molecular weight of 246.27 g/mol, XLogP of 1.48, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyano-3-[(4,6-dimethylpyrimidin-2-yl)amino]prop-2-enoate is sourced from PubChem (CID 4155297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).