ethyl 4-amino-2-[[(E)-2-cyano-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]-6-methylfuro[2,3-d]pyrimidine-5-carboxylate

C21H18N4O6 — CID 97359683

IUPACethyl 4-amino-2-[[(E)-2-cyano-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]-6-methylfuro[2,3-d]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1c(C)oc2nc(COC(=O)/C(C#N)=C/c3ccc(O)cc3)nc(N)c12
InChIInChI=1S/C21H18N4O6/c1-3-29-21(28)16-11(2)31-19-17(16)18(23)24-15(25-19)10-30-20(27)13(9-22)8-12-4-6-14(26)7-5-12/h4-8,26H,3,10H2,1-2H3,(H2,23,24,25)/b13-8+
InChIKeyOCLVIMRXUUTTNI-MDWZMJQESA-N
MW422.40 g/mol
LogP2.65
Rot. Bonds6

About ethyl 4-amino-2-[[(E)-2-cyano-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]-6-methylfuro[2,3-d]pyrimidine-5-carboxylate

ethyl 4-amino-2-[[(E)-2-cyano-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]-6-methylfuro[2,3-d]pyrimidine-5-carboxylate (PubChem CID 97359683) has the molecular formula C21H18N4O6 and a molecular weight of 422.40 g/mol. Its IUPAC name is ethyl 4-amino-2-[[(E)-2-cyano-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]-6-methylfuro[2,3-d]pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-amino-2-[[(E)-2-cyano-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]-6-methylfuro[2,3-d]pyrimidine-5-carboxylate
PubChem CID97359683
Molecular FormulaC21H18N4O6
Molecular Weight422.40 g/mol
Exact Mass422.12
IUPAC Nameethyl 4-amino-2-[[(E)-2-cyano-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]-6-methylfuro[2,3-d]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1c(C)oc2nc(COC(=O)/C(C#N)=C/c3ccc(O)cc3)nc(N)c12
InChIInChI=1S/C21H18N4O6/c1-3-29-21(28)16-11(2)31-19-17(16)18(23)24-15(25-19)10-30-20(27)13(9-22)8-12-4-6-14(26)7-5-12/h4-8,26H,3,10H2,1-2H3,(H2,23,24,25)/b13-8+
InChIKeyOCLVIMRXUUTTNI-MDWZMJQESA-N
XLogP2.65
TPSA161.56 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.40
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze ethyl 4-amino-2-[[(E)-2-cyano-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]-6-methylfuro[2,3-d]pyrimidine-5-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 4-amino-6-methyl-2-[[2-(2-oxo-3-propylbenzimidazol-1-yl)acetyl]oxymethyl]furo[2,3-d]pyrimidine-5-carboxylate
CID 37178342
ethyl 4-amino-6-methyl-2-(quinolin-2-ylsulfanylmethyl)furo[2,3-d]pyrimidine-5-carboxylate
CID 40658830
ethyl 4-amino-2-[[2-(2-formylphenoxy)acetyl]oxymethyl]-6-methylfuro[2,3-d]pyrimidine-5-carboxylate
CID 30823989
ethyl 4-amino-6-methyl-2-[[2-(4-oxoquinazolin-3-yl)acetyl]oxymethyl]furo[2,3-d]pyrimidine-5-carboxylate
CID 55441835
ethyl 4-amino-2-[(4-chloro-1H-pyrrole-2-carbonyl)oxymethyl]-6-methylfuro[2,3-d]pyrimidine-5-carboxylate
CID 30036602
ethyl 4-amino-6-methyl-2-[(4-methyl-3-sulfamoylbenzoyl)oxymethyl]furo[2,3-d]pyrimidine-5-carboxylate
CID 55569452
ethyl 4-amino-6-methyl-2-[3-(2-oxo-1,3-benzoxazol-3-yl)propanoyloxymethyl]furo[2,3-d]pyrimidine-5-carboxylate
CID 42020847
ethyl 4-amino-6-methyl-2-[[2-[2-methyl-4-(4-methylphenyl)-1,3-thiazol-5-yl]acetyl]oxymethyl]furo[2,3-d]pyrimidine-5-carboxylate
CID 16592702
ethyl (Z)-3-(4-aminophenyl)-2-cyanoprop-2-enoate
CID 2307363
ethyl 4-amino-2-[[2-(4-chlorophenyl)quinoline-4-carbonyl]oxymethyl]-6-methylfuro[2,3-d]pyrimidine-5-carboxylate
CID 2471245
ethyl 4-amino-2-[(4-chloro-3-sulfamoylbenzoyl)oxymethyl]-6-methylfuro[2,3-d]pyrimidine-5-carboxylate
CID 55384817
ethyl 4-acetyl-2-[[2-[(E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoyl]oxyacetyl]amino]-5-methylfuran-3-carboxylate
CID 43032614

Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-2-[[(E)-2-cyano-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]-6-methylfuro[2,3-d]pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-amino-2-[[(E)-2-cyano-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]-6-methylfuro[2,3-d]pyrimidine-5-carboxylate (CID 97359683) is ethyl 4-amino-2-[[(E)-2-cyano-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]-6-methylfuro[2,3-d]pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-amino-2-[[(E)-2-cyano-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]-6-methylfuro[2,3-d]pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-amino-2-[[(E)-2-cyano-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]-6-methylfuro[2,3-d]pyrimidine-5-carboxylate is CCOC(=O)c1c(C)oc2nc(COC(=O)/C(C#N)=C/c3ccc(O)cc3)nc(N)c12.
What is the InChIKey of ethyl 4-amino-2-[[(E)-2-cyano-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]-6-methylfuro[2,3-d]pyrimidine-5-carboxylate?
The InChIKey is OCLVIMRXUUTTNI-MDWZMJQESA-N. The full InChI is InChI=1S/C21H18N4O6/c1-3-29-21(28)16-11(2)31-19-17(16)18(23)24-15(25-19)10-30-20(27)13(9-22)8-12-4-6-14(26)7-5-12/h4-8,26H,3,10H2,1-2H3,(H2,23,24,25)/b13-8+.
What are the key properties of ethyl 4-amino-2-[[(E)-2-cyano-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]-6-methylfuro[2,3-d]pyrimidine-5-carboxylate?
ethyl 4-amino-2-[[(E)-2-cyano-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]-6-methylfuro[2,3-d]pyrimidine-5-carboxylate has a molecular weight of 422.40 g/mol, XLogP of 2.65, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-amino-2-[[(E)-2-cyano-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]-6-methylfuro[2,3-d]pyrimidine-5-carboxylate is sourced from PubChem (CID 97359683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).