ethyl 6-[(3-butyl-2,4,5-trioxoimidazolidin-1-yl)methyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C19H22N4O7 — CID 55402199

IUPACethyl 6-[(3-butyl-2,4,5-trioxoimidazolidin-1-yl)methyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCCCN1C(=O)C(=O)N(CC2=C(C(=O)OCC)C(c3ccco3)NC(=O)N2)C1=O
InChIInChI=1S/C19H22N4O7/c1-3-5-8-22-15(24)16(25)23(19(22)28)10-11-13(17(26)29-4-2)14(21-18(27)20-11)12-7-6-9-30-12/h6-7,9,14H,3-5,8,10H2,1-2H3,(H2,20,21,27)
InChIKeyFZICYEQMEQPAMH-UHFFFAOYSA-N
MW418.41 g/mol
LogP1.04
Rot. Bonds8

About ethyl 6-[(3-butyl-2,4,5-trioxoimidazolidin-1-yl)methyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl 6-[(3-butyl-2,4,5-trioxoimidazolidin-1-yl)methyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 55402199) has the molecular formula C19H22N4O7 and a molecular weight of 418.41 g/mol. Its IUPAC name is ethyl 6-[(3-butyl-2,4,5-trioxoimidazolidin-1-yl)methyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 6-[(3-butyl-2,4,5-trioxoimidazolidin-1-yl)methyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID55402199
Molecular FormulaC19H22N4O7
Molecular Weight418.41 g/mol
Exact Mass418.15
IUPAC Nameethyl 6-[(3-butyl-2,4,5-trioxoimidazolidin-1-yl)methyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCCCN1C(=O)C(=O)N(CC2=C(C(=O)OCC)C(c3ccco3)NC(=O)N2)C1=O
InChIInChI=1S/C19H22N4O7/c1-3-5-8-22-15(24)16(25)23(19(22)28)10-11-13(17(26)29-4-2)14(21-18(27)20-11)12-7-6-9-30-12/h6-7,9,14H,3-5,8,10H2,1-2H3,(H2,20,21,27)
InChIKeyFZICYEQMEQPAMH-UHFFFAOYSA-N
XLogP1.04
TPSA138.26 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.41
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 6-[(5,6-dichloro-1,3-dioxoisoindol-2-yl)methyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46607355
ethyl 6-(benzoyloxymethyl)-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 55397504
ethyl (4R)-6-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 26569500
ethyl (4S)-6-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 26569496
ethyl 4-(furan-2-yl)-6-[3-(5-methyl-1,3-dioxoisoindol-2-yl)propanoyloxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46608748
ethyl 4-(furan-2-yl)-6-[[4-methyl-4-(3-nitrophenyl)-2,5-dioxoimidazolidin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 43075752
ethyl 6-[(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)methyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46829040
ethyl 4-(furan-2-yl)-6-[(2-iodobenzoyl)oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 55401266
ethyl (4S)-6-[[[2-(dimethylamino)-2-oxoethyl]-methylamino]methyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8695052
ethyl (4S)-4-(furan-2-yl)-6-[[(2S)-2-(furan-2-ylmethylcarbamoyl)pyrrolidin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 34455098
ethyl (4S)-4-(furan-2-yl)-6-[[(2R)-2-(furan-2-ylmethylcarbamoyl)pyrrolidin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 34455092
ethyl (4R)-4-(furan-2-yl)-6-[[(3R)-3-(methylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 51724575

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[(3-butyl-2,4,5-trioxoimidazolidin-1-yl)methyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 6-[(3-butyl-2,4,5-trioxoimidazolidin-1-yl)methyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 55402199) is ethyl 6-[(3-butyl-2,4,5-trioxoimidazolidin-1-yl)methyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 6-[(3-butyl-2,4,5-trioxoimidazolidin-1-yl)methyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 6-[(3-butyl-2,4,5-trioxoimidazolidin-1-yl)methyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCCCN1C(=O)C(=O)N(CC2=C(C(=O)OCC)C(c3ccco3)NC(=O)N2)C1=O.
What is the InChIKey of ethyl 6-[(3-butyl-2,4,5-trioxoimidazolidin-1-yl)methyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is FZICYEQMEQPAMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O7/c1-3-5-8-22-15(24)16(25)23(19(22)28)10-11-13(17(26)29-4-2)14(21-18(27)20-11)12-7-6-9-30-12/h6-7,9,14H,3-5,8,10H2,1-2H3,(H2,20,21,27).
What are the key properties of ethyl 6-[(3-butyl-2,4,5-trioxoimidazolidin-1-yl)methyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl 6-[(3-butyl-2,4,5-trioxoimidazolidin-1-yl)methyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 418.41 g/mol, XLogP of 1.04, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[(3-butyl-2,4,5-trioxoimidazolidin-1-yl)methyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 55402199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).