ethyl 3-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]-6-methyl-4-oxofuro[2,3-d]pyrimidine-5-carboxylate

C21H23N3O5 — CID 8652048

IUPACethyl 3-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]-6-methyl-4-oxofuro[2,3-d]pyrimidine-5-carboxylate
SMILESC=CCn1c(C)cc(C(=O)Cn2cnc3oc(C)c(C(=O)OCC)c3c2=O)c1C
InChIInChI=1S/C21H23N3O5/c1-6-8-24-12(3)9-15(13(24)4)16(25)10-23-11-22-19-18(20(23)26)17(14(5)29-19)21(27)28-7-2/h6,9,11H,1,7-8,10H2,2-5H3
InChIKeyQQHMNQSFQSXGKE-UHFFFAOYSA-N
MW397.43 g/mol
LogP2.96
Rot. Bonds7

About ethyl 3-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]-6-methyl-4-oxofuro[2,3-d]pyrimidine-5-carboxylate

ethyl 3-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]-6-methyl-4-oxofuro[2,3-d]pyrimidine-5-carboxylate (PubChem CID 8652048) has the molecular formula C21H23N3O5 and a molecular weight of 397.43 g/mol. Its IUPAC name is ethyl 3-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]-6-methyl-4-oxofuro[2,3-d]pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]-6-methyl-4-oxofuro[2,3-d]pyrimidine-5-carboxylate
PubChem CID8652048
Molecular FormulaC21H23N3O5
Molecular Weight397.43 g/mol
Exact Mass397.16
IUPAC Nameethyl 3-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]-6-methyl-4-oxofuro[2,3-d]pyrimidine-5-carboxylate
SMILESC=CCn1c(C)cc(C(=O)Cn2cnc3oc(C)c(C(=O)OCC)c3c2=O)c1C
InChIInChI=1S/C21H23N3O5/c1-6-8-24-12(3)9-15(13(24)4)16(25)10-23-11-22-19-18(20(23)26)17(14(5)29-19)21(27)28-7-2/h6,9,11H,1,7-8,10H2,2-5H3
InChIKeyQQHMNQSFQSXGKE-UHFFFAOYSA-N
XLogP2.96
TPSA96.33 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethyl 3-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]-6-methyl-4-oxofuro[2,3-d]pyrimidine-5-carboxylate with MolForge

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Related Compounds

ethyl 6-methyl-3-[2-(methylamino)-2-oxoethyl]-4-oxofuro[2,3-d]pyrimidine-5-carboxylate
CID 8651847
6-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]-3-prop-2-enyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one
CID 26232847
ethyl 6-methyl-4-oxo-3-[(E)-3-phenylprop-2-enyl]furo[2,3-d]pyrimidine-5-carboxylate
CID 9381194
ethyl 3-[2-[benzyl(ethyl)amino]-2-oxoethyl]-6-methyl-4-oxofuro[2,3-d]pyrimidine-5-carboxylate
CID 8651678
ethyl 6-methyl-4-oxo-3-[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]furo[2,3-d]pyrimidine-5-carboxylate
CID 9381188
ethyl 6-methyl-4-oxo-3-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]furo[2,3-d]pyrimidine-5-carboxylate
CID 8652212
3-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one
CID 8594292
ethyl 3-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]-6-methyl-4-oxofuro[2,3-d]pyrimidine-5-carboxylate
CID 8651264
ethyl 3-(2-cyanoethyl)-6-methyl-4-oxofuro[2,3-d]pyrimidine-5-carboxylate
CID 35341972
6-[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]-3-prop-2-enyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one
CID 25329123
ethyl 3-[2-[cyclohexen-1-yl(ethyl)amino]-2-oxoethyl]-6-methyl-4-oxofuro[2,3-d]pyrimidine-5-carboxylate
CID 8652933
ethyl 3-[2-(cyclopropylcarbamoylamino)-2-oxoethyl]-6-methyl-4-oxofuro[2,3-d]pyrimidine-5-carboxylate
CID 8652537

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]-6-methyl-4-oxofuro[2,3-d]pyrimidine-5-carboxylate?
The IUPAC name of ethyl 3-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]-6-methyl-4-oxofuro[2,3-d]pyrimidine-5-carboxylate (CID 8652048) is ethyl 3-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]-6-methyl-4-oxofuro[2,3-d]pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 3-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]-6-methyl-4-oxofuro[2,3-d]pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 3-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]-6-methyl-4-oxofuro[2,3-d]pyrimidine-5-carboxylate is C=CCn1c(C)cc(C(=O)Cn2cnc3oc(C)c(C(=O)OCC)c3c2=O)c1C.
What is the InChIKey of ethyl 3-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]-6-methyl-4-oxofuro[2,3-d]pyrimidine-5-carboxylate?
The InChIKey is QQHMNQSFQSXGKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O5/c1-6-8-24-12(3)9-15(13(24)4)16(25)10-23-11-22-19-18(20(23)26)17(14(5)29-19)21(27)28-7-2/h6,9,11H,1,7-8,10H2,2-5H3.
What are the key properties of ethyl 3-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]-6-methyl-4-oxofuro[2,3-d]pyrimidine-5-carboxylate?
ethyl 3-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]-6-methyl-4-oxofuro[2,3-d]pyrimidine-5-carboxylate has a molecular weight of 397.43 g/mol, XLogP of 2.96, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]-6-methyl-4-oxofuro[2,3-d]pyrimidine-5-carboxylate is sourced from PubChem (CID 8652048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).