ethyl (4R)-6-[[4-(2-methoxyethylcarbamoyl)piperidin-1-yl]methyl]-4-(5-methylfuran-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C22H32N4O6 — CID 39977272

IUPACethyl (4R)-6-[[4-(2-methoxyethylcarbamoyl)piperidin-1-yl]methyl]-4-(5-methylfuran-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CN2CCC(C(=O)NCCOC)CC2)NC(=O)N[C@H]1c1ccc(C)o1
InChIInChI=1S/C22H32N4O6/c1-4-31-21(28)18-16(24-22(29)25-19(18)17-6-5-14(2)32-17)13-26-10-7-15(8-11-26)20(27)23-9-12-30-3/h5-6,15,19H,4,7-13H2,1-3H3,(H,23,27)(H2,24,25,29)/t19-/m0/s1
InChIKeyOWFOEFAAPLAFPG-IBGZPJMESA-N
MW448.52 g/mol
LogP1.23
Rot. Bonds9

About ethyl (4R)-6-[[4-(2-methoxyethylcarbamoyl)piperidin-1-yl]methyl]-4-(5-methylfuran-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl (4R)-6-[[4-(2-methoxyethylcarbamoyl)piperidin-1-yl]methyl]-4-(5-methylfuran-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 39977272) has the molecular formula C22H32N4O6 and a molecular weight of 448.52 g/mol. Its IUPAC name is ethyl (4R)-6-[[4-(2-methoxyethylcarbamoyl)piperidin-1-yl]methyl]-4-(5-methylfuran-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl (4R)-6-[[4-(2-methoxyethylcarbamoyl)piperidin-1-yl]methyl]-4-(5-methylfuran-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID39977272
Molecular FormulaC22H32N4O6
Molecular Weight448.52 g/mol
Exact Mass448.23
IUPAC Nameethyl (4R)-6-[[4-(2-methoxyethylcarbamoyl)piperidin-1-yl]methyl]-4-(5-methylfuran-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CN2CCC(C(=O)NCCOC)CC2)NC(=O)N[C@H]1c1ccc(C)o1
InChIInChI=1S/C22H32N4O6/c1-4-31-21(28)18-16(24-22(29)25-19(18)17-6-5-14(2)32-17)13-26-10-7-15(8-11-26)20(27)23-9-12-30-3/h5-6,15,19H,4,7-13H2,1-3H3,(H,23,27)(H2,24,25,29)/t19-/m0/s1
InChIKeyOWFOEFAAPLAFPG-IBGZPJMESA-N
XLogP1.23
TPSA122.14 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.52
LogP ≤ 51.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl (4R)-6-[[4-(2-methoxyethylcarbamoyl)piperidin-1-yl]methyl]-4-(5-methylfuran-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate with MolForge

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Related Compounds

ethyl (4S)-4-(5-methylfuran-2-yl)-2-oxo-6-[[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 39977268
ethyl 6-[[4-(4-hydroxyphenyl)piperazin-1-yl]methyl]-4-(5-methylfuran-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 43053137
ethyl 2-oxo-4-phenyl-6-[[4-(3-propan-2-yloxypropylcarbamoyl)piperidin-1-yl]methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 55739469
ethyl 6-[(4-carbamoylpiperidin-1-yl)methyl]-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46820478
ethyl 6-[(4-carbamoylpiperidin-1-yl)methyl]-4-(3,4-dimethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46920797
ethyl (4S)-4-(5-methylfuran-2-yl)-2-oxo-6-[[2-oxo-3-(trifluoromethyl)-1-pyridinyl]methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 39042009
ethyl (4R)-4-(3,4-dimethoxyphenyl)-2-oxo-6-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 95183846
ethyl (4S)-4-(4-methylphenyl)-2-oxo-6-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 51604736
ethyl (4R)-6-[(4-ethoxycarbonylpiperidin-1-yl)methyl]-4-(2-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 95184415
ethyl (4S)-4-(3,4-dimethoxyphenyl)-6-[(4-methylpiperidin-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 95183849
ethyl (4S)-6-[(4-carbamoylpiperidin-1-yl)methyl]-2-oxo-4-(2,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 95184391
ethyl 4-(2,5-dimethylphenyl)-6-[(4-methylpiperidin-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 4915899

Frequently Asked Questions

What is the IUPAC name of ethyl (4R)-6-[[4-(2-methoxyethylcarbamoyl)piperidin-1-yl]methyl]-4-(5-methylfuran-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl (4R)-6-[[4-(2-methoxyethylcarbamoyl)piperidin-1-yl]methyl]-4-(5-methylfuran-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 39977272) is ethyl (4R)-6-[[4-(2-methoxyethylcarbamoyl)piperidin-1-yl]methyl]-4-(5-methylfuran-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl (4R)-6-[[4-(2-methoxyethylcarbamoyl)piperidin-1-yl]methyl]-4-(5-methylfuran-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl (4R)-6-[[4-(2-methoxyethylcarbamoyl)piperidin-1-yl]methyl]-4-(5-methylfuran-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(CN2CCC(C(=O)NCCOC)CC2)NC(=O)N[C@H]1c1ccc(C)o1.
What is the InChIKey of ethyl (4R)-6-[[4-(2-methoxyethylcarbamoyl)piperidin-1-yl]methyl]-4-(5-methylfuran-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is OWFOEFAAPLAFPG-IBGZPJMESA-N. The full InChI is InChI=1S/C22H32N4O6/c1-4-31-21(28)18-16(24-22(29)25-19(18)17-6-5-14(2)32-17)13-26-10-7-15(8-11-26)20(27)23-9-12-30-3/h5-6,15,19H,4,7-13H2,1-3H3,(H,23,27)(H2,24,25,29)/t19-/m0/s1.
What are the key properties of ethyl (4R)-6-[[4-(2-methoxyethylcarbamoyl)piperidin-1-yl]methyl]-4-(5-methylfuran-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl (4R)-6-[[4-(2-methoxyethylcarbamoyl)piperidin-1-yl]methyl]-4-(5-methylfuran-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 448.52 g/mol, XLogP of 1.23, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R)-6-[[4-(2-methoxyethylcarbamoyl)piperidin-1-yl]methyl]-4-(5-methylfuran-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 39977272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).