ethyl 3-(2-aminopyrimidin-4-yl)-2-cyano-3-oxopropanoate

C10H10N4O3 — CID 69096646

IUPACethyl 3-(2-aminopyrimidin-4-yl)-2-cyano-3-oxopropanoate
SMILESCCOC(=O)C(C#N)C(=O)c1ccnc(N)n1
InChIInChI=1S/C10H10N4O3/c1-2-17-9(16)6(5-11)8(15)7-3-4-13-10(12)14-7/h3-4,6H,2H2,1H3,(H2,12,13,14)
InChIKeyVCXUJLHKHXBWKH-UHFFFAOYSA-N
MW234.21 g/mol
LogP-0.06
Rot. Bonds4

About ethyl 3-(2-aminopyrimidin-4-yl)-2-cyano-3-oxopropanoate

ethyl 3-(2-aminopyrimidin-4-yl)-2-cyano-3-oxopropanoate (PubChem CID 69096646) has the molecular formula C10H10N4O3 and a molecular weight of 234.21 g/mol. Its IUPAC name is ethyl 3-(2-aminopyrimidin-4-yl)-2-cyano-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-(2-aminopyrimidin-4-yl)-2-cyano-3-oxopropanoate
PubChem CID69096646
Molecular FormulaC10H10N4O3
Molecular Weight234.21 g/mol
Exact Mass234.08
IUPAC Nameethyl 3-(2-aminopyrimidin-4-yl)-2-cyano-3-oxopropanoate
SMILESCCOC(=O)C(C#N)C(=O)c1ccnc(N)n1
InChIInChI=1S/C10H10N4O3/c1-2-17-9(16)6(5-11)8(15)7-3-4-13-10(12)14-7/h3-4,6H,2H2,1H3,(H2,12,13,14)
InChIKeyVCXUJLHKHXBWKH-UHFFFAOYSA-N
XLogP-0.06
TPSA118.96 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.21
LogP ≤ 5-0.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-cyano-3-oxo-3-phenylpropanoate
CID 3613418
ethyl 2-cyano-3-(4-fluorophenyl)-3-oxopropanoate
CID 45156696
ethyl 3-methyl-2-(2-methylpyrimidine-4-carbonyl)butanoate
CID 113329644
ethyl 2-(2-methylpyrimidine-4-carbonyl)pentanoate
CID 83043436
ethyl (2S)-2-cyano-3-(2,4-dichlorophenyl)-3-oxopropanoate
CID 99079667
ethyl 2-cyano-3-(1,5-diphenyl-1,2,4-triazol-3-yl)-3-oxopropanoate
CID 12830569
1-(2-aminopyrimidin-4-yl)-2-chloroethanone
CID 141454740
ethyl (2S)-2-cyano-3-[4-(2,5-dioxopyrrolidin-1-yl)phenyl]-3-oxopropanoate
CID 872848
ethyl 3-(2-aminopyrimidin-4-yl)sulfanylpropanoate
CID 166660845
ethyl 3-(4-anilino-2-methylsulfanylpyrimidin-5-yl)-2-cyano-3-oxopropanoate
CID 171546889
ethyl 3-anilino-2-cyano-3-oxopropanoate
CID 15707517
ethyl 2-[(4-cyanopyrimidin-2-yl)-methylamino]acetate
CID 107544034

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2-aminopyrimidin-4-yl)-2-cyano-3-oxopropanoate?
The IUPAC name of ethyl 3-(2-aminopyrimidin-4-yl)-2-cyano-3-oxopropanoate (CID 69096646) is ethyl 3-(2-aminopyrimidin-4-yl)-2-cyano-3-oxopropanoate.
What is the SMILES notation for ethyl 3-(2-aminopyrimidin-4-yl)-2-cyano-3-oxopropanoate?
The canonical SMILES for ethyl 3-(2-aminopyrimidin-4-yl)-2-cyano-3-oxopropanoate is CCOC(=O)C(C#N)C(=O)c1ccnc(N)n1.
What is the InChIKey of ethyl 3-(2-aminopyrimidin-4-yl)-2-cyano-3-oxopropanoate?
The InChIKey is VCXUJLHKHXBWKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N4O3/c1-2-17-9(16)6(5-11)8(15)7-3-4-13-10(12)14-7/h3-4,6H,2H2,1H3,(H2,12,13,14).
What are the key properties of ethyl 3-(2-aminopyrimidin-4-yl)-2-cyano-3-oxopropanoate?
ethyl 3-(2-aminopyrimidin-4-yl)-2-cyano-3-oxopropanoate has a molecular weight of 234.21 g/mol, XLogP of -0.06, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2-aminopyrimidin-4-yl)-2-cyano-3-oxopropanoate is sourced from PubChem (CID 69096646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).