ethyl 6-[[(1,1-dioxothiolan-3-yl)-(furan-2-ylmethyl)amino]methyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate

C23H27N3O6S — CID 42919985

IUPACethyl 6-[[(1,1-dioxothiolan-3-yl)-(furan-2-ylmethyl)amino]methyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CN(Cc2ccco2)C2CCS(=O)(=O)C2)NC(=O)NC1c1ccccc1
InChIInChI=1S/C23H27N3O6S/c1-2-31-22(27)20-19(24-23(28)25-21(20)16-7-4-3-5-8-16)14-26(13-18-9-6-11-32-18)17-10-12-33(29,30)15-17/h3-9,11,17,21H,2,10,12-15H2,1H3,(H2,24,25,28)
InChIKeyMXMIMHXETXILPR-UHFFFAOYSA-N
MW473.55 g/mol
LogP2.14
Rot. Bonds8

About ethyl 6-[[(1,1-dioxothiolan-3-yl)-(furan-2-ylmethyl)amino]methyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl 6-[[(1,1-dioxothiolan-3-yl)-(furan-2-ylmethyl)amino]methyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 42919985) has the molecular formula C23H27N3O6S and a molecular weight of 473.55 g/mol. Its IUPAC name is ethyl 6-[[(1,1-dioxothiolan-3-yl)-(furan-2-ylmethyl)amino]methyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 6-[[(1,1-dioxothiolan-3-yl)-(furan-2-ylmethyl)amino]methyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID42919985
Molecular FormulaC23H27N3O6S
Molecular Weight473.55 g/mol
Exact Mass473.16
IUPAC Nameethyl 6-[[(1,1-dioxothiolan-3-yl)-(furan-2-ylmethyl)amino]methyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CN(Cc2ccco2)C2CCS(=O)(=O)C2)NC(=O)NC1c1ccccc1
InChIInChI=1S/C23H27N3O6S/c1-2-31-22(27)20-19(24-23(28)25-21(20)16-7-4-3-5-8-16)14-26(13-18-9-6-11-32-18)17-10-12-33(29,30)15-17/h3-9,11,17,21H,2,10,12-15H2,1H3,(H2,24,25,28)
InChIKeyMXMIMHXETXILPR-UHFFFAOYSA-N
XLogP2.14
TPSA117.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.55
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze ethyl 6-[[(1,1-dioxothiolan-3-yl)-(furan-2-ylmethyl)amino]methyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl (4S)-6-[[cyclopentyl(furan-2-ylmethyl)amino]methyl]-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 92690452
ethyl 6-[[cyclopentyl(furan-2-ylmethyl)amino]methyl]-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46276924
ethyl 4-(4-chlorophenyl)-6-(furan-2-ylmethylsulfanylmethyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 112780908
ethyl 4-(4-chlorophenyl)-6-[[furan-2-ylmethyl(2-methoxyethyl)amino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46253635
ethyl 6-[[cyclopropyl-[(4-methylphenyl)methyl]amino]methyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46595489
ethyl (4S)-6-[[[2-(dimethylamino)-2-oxoethyl]-methylamino]methyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 25481776
ethyl 6-[(N-ethylanilino)methyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 55437835
ethyl 6-[(4-ethylpiperazin-1-yl)methyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 42913390
ethyl (4R)-6-(cyclopentylsulfanylmethyl)-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7542841
ethyl 6-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 18292664
ethyl (4R)-4-(furan-2-yl)-6-[[methyl-[(5-methylfuran-2-yl)methyl]amino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8810310
ethyl (4S)-4-[[cyclooctyl-[[(4R)-5-ethoxycarbonyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidin-6-yl]methyl]amino]methyl]-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 99847793

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[[(1,1-dioxothiolan-3-yl)-(furan-2-ylmethyl)amino]methyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 6-[[(1,1-dioxothiolan-3-yl)-(furan-2-ylmethyl)amino]methyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 42919985) is ethyl 6-[[(1,1-dioxothiolan-3-yl)-(furan-2-ylmethyl)amino]methyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 6-[[(1,1-dioxothiolan-3-yl)-(furan-2-ylmethyl)amino]methyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 6-[[(1,1-dioxothiolan-3-yl)-(furan-2-ylmethyl)amino]methyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(CN(Cc2ccco2)C2CCS(=O)(=O)C2)NC(=O)NC1c1ccccc1.
What is the InChIKey of ethyl 6-[[(1,1-dioxothiolan-3-yl)-(furan-2-ylmethyl)amino]methyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is MXMIMHXETXILPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O6S/c1-2-31-22(27)20-19(24-23(28)25-21(20)16-7-4-3-5-8-16)14-26(13-18-9-6-11-32-18)17-10-12-33(29,30)15-17/h3-9,11,17,21H,2,10,12-15H2,1H3,(H2,24,25,28).
What are the key properties of ethyl 6-[[(1,1-dioxothiolan-3-yl)-(furan-2-ylmethyl)amino]methyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl 6-[[(1,1-dioxothiolan-3-yl)-(furan-2-ylmethyl)amino]methyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 473.55 g/mol, XLogP of 2.14, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[[(1,1-dioxothiolan-3-yl)-(furan-2-ylmethyl)amino]methyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 42919985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).