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

C22H26N4O6 — CID 34455098

IUPACethyl (4S)-4-(furan-2-yl)-6-[[(2S)-2-(furan-2-ylmethylcarbamoyl)pyrrolidin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CN2CCC[C@H]2C(=O)NCc2ccco2)NC(=O)N[C@@H]1c1ccco1
InChIInChI=1S/C22H26N4O6/c1-2-30-21(28)18-15(24-22(29)25-19(18)17-8-5-11-32-17)13-26-9-3-7-16(26)20(27)23-12-14-6-4-10-31-14/h4-6,8,10-11,16,19H,2-3,7,9,12-13H2,1H3,(H,23,27)(H2,24,25,29)/t16-,19+/m0/s1
InChIKeyKKZZSMQOEQDIOB-QFBILLFUSA-N
MW442.47 g/mol
LogP1.82
Rot. Bonds8

About 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

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 (PubChem CID 34455098) has the molecular formula C22H26N4O6 and a molecular weight of 442.47 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl (4S)-4-(furan-2-yl)-6-[[(2S)-2-(furan-2-ylmethylcarbamoyl)pyrrolidin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID34455098
Molecular FormulaC22H26N4O6
Molecular Weight442.47 g/mol
Exact Mass442.19
IUPAC Nameethyl (4S)-4-(furan-2-yl)-6-[[(2S)-2-(furan-2-ylmethylcarbamoyl)pyrrolidin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CN2CCC[C@H]2C(=O)NCc2ccco2)NC(=O)N[C@@H]1c1ccco1
InChIInChI=1S/C22H26N4O6/c1-2-30-21(28)18-15(24-22(29)25-19(18)17-8-5-11-32-17)13-26-9-3-7-16(26)20(27)23-12-14-6-4-10-31-14/h4-6,8,10-11,16,19H,2-3,7,9,12-13H2,1H3,(H,23,27)(H2,24,25,29)/t16-,19+/m0/s1
InChIKeyKKZZSMQOEQDIOB-QFBILLFUSA-N
XLogP1.82
TPSA126.05 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.47
LogP ≤ 51.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
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
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 (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)-4-(furan-2-yl)-6-[[4-(furan-2-ylmethylsulfamoyl)benzoyl]oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 98290939
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 (4S)-6-[[(2R)-2-(4-fluorophenyl)morpholin-4-yl]methyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 36738672
ethyl (4S)-6-[[(2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carbonyl]oxymethyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 98290953
ethyl 6-(benzoyloxymethyl)-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 55397504
ethyl 4-[[2-(furan-2-ylmethylcarbamoyl)pyrrolidine-1-carbonyl]amino]-1H-pyrrole-2-carboxylate
CID 71852377
ethyl 6-[(2-cyclohexylacetyl)oxymethyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46606970

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)C1=C(CN2CCC[C@H]2C(=O)NCc2ccco2)NC(=O)N[C@@H]1c1ccco1.
What is the InChIKey of 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?
The InChIKey is KKZZSMQOEQDIOB-QFBILLFUSA-N. The full InChI is InChI=1S/C22H26N4O6/c1-2-30-21(28)18-15(24-22(29)25-19(18)17-8-5-11-32-17)13-26-9-3-7-16(26)20(27)23-12-14-6-4-10-31-14/h4-6,8,10-11,16,19H,2-3,7,9,12-13H2,1H3,(H,23,27)(H2,24,25,29)/t16-,19+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 442.47 g/mol, XLogP of 1.82, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 34455098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).