[5-ethoxycarbonyl-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl 2-(furan-2-yl)-5-methyl-1,3-thiazole-4-carboxylate

C21H19N3O7S — CID 55568683

IUPAC[5-ethoxycarbonyl-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl 2-(furan-2-yl)-5-methyl-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)C1=C(COC(=O)c2nc(-c3ccco3)sc2C)NC(=O)NC1c1ccco1
InChIInChI=1S/C21H19N3O7S/c1-3-28-19(25)15-12(22-21(27)24-17(15)13-6-4-8-29-13)10-31-20(26)16-11(2)32-18(23-16)14-7-5-9-30-14/h4-9,17H,3,10H2,1-2H3,(H2,22,24,27)
InChIKeyYREIXTOXBDQRAR-UHFFFAOYSA-N
MW457.46 g/mol
LogP3.33
Rot. Bonds7

About [5-ethoxycarbonyl-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl 2-(furan-2-yl)-5-methyl-1,3-thiazole-4-carboxylate

[5-ethoxycarbonyl-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl 2-(furan-2-yl)-5-methyl-1,3-thiazole-4-carboxylate (PubChem CID 55568683) has the molecular formula C21H19N3O7S and a molecular weight of 457.46 g/mol. Its IUPAC name is [5-ethoxycarbonyl-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl 2-(furan-2-yl)-5-methyl-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Name[5-ethoxycarbonyl-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl 2-(furan-2-yl)-5-methyl-1,3-thiazole-4-carboxylate
PubChem CID55568683
Molecular FormulaC21H19N3O7S
Molecular Weight457.46 g/mol
Exact Mass457.09
IUPAC Name[5-ethoxycarbonyl-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl 2-(furan-2-yl)-5-methyl-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)C1=C(COC(=O)c2nc(-c3ccco3)sc2C)NC(=O)NC1c1ccco1
InChIInChI=1S/C21H19N3O7S/c1-3-28-19(25)15-12(22-21(27)24-17(15)13-6-4-8-29-13)10-31-20(26)16-11(2)32-18(23-16)14-7-5-9-30-14/h4-9,17H,3,10H2,1-2H3,(H2,22,24,27)
InChIKeyYREIXTOXBDQRAR-UHFFFAOYSA-N
XLogP3.33
TPSA132.90 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.46
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze [5-ethoxycarbonyl-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl 2-(furan-2-yl)-5-methyl-1,3-thiazole-4-carboxylate with MolForge

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Related Compounds

ethyl 6-(benzoyloxymethyl)-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 55397504
[5-ethoxycarbonyl-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl 4-oxo-3H-phthalazine-1-carboxylate
CID 55441998
ethyl 4-(furan-2-yl)-6-[(2-iodobenzoyl)oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 55401266
ethyl 6-[(2-cyclohexylacetyl)oxymethyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46606970
[5-ethoxycarbonyl-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl 2-chloroquinoline-6-carboxylate
CID 55730036
ethyl 6-[(3-fluorobenzoyl)oxymethyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 55396998
[5-ethoxycarbonyl-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl 2-(3-chlorophenyl)-1,3-thiazole-4-carboxylate
CID 46609077
ethyl (4R)-6-[[(1R)-2,2-dichloro-1-methylcyclopropanecarbonyl]oxymethyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 27866583
[5-ethoxycarbonyl-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl 2-(4-methylphenyl)quinoline-4-carboxylate
CID 22108019
ethyl 6-[(4-chloro-2-fluorobenzoyl)oxymethyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 43015744
[5-ethoxycarbonyl-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl 3-chloro-1H-indole-2-carboxylate
CID 46459635
[(4S)-5-ethoxycarbonyl-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate
CID 31490119

Frequently Asked Questions

What is the IUPAC name of [5-ethoxycarbonyl-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl 2-(furan-2-yl)-5-methyl-1,3-thiazole-4-carboxylate?
The IUPAC name of [5-ethoxycarbonyl-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl 2-(furan-2-yl)-5-methyl-1,3-thiazole-4-carboxylate (CID 55568683) is [5-ethoxycarbonyl-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl 2-(furan-2-yl)-5-methyl-1,3-thiazole-4-carboxylate.
What is the SMILES notation for [5-ethoxycarbonyl-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl 2-(furan-2-yl)-5-methyl-1,3-thiazole-4-carboxylate?
The canonical SMILES for [5-ethoxycarbonyl-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl 2-(furan-2-yl)-5-methyl-1,3-thiazole-4-carboxylate is CCOC(=O)C1=C(COC(=O)c2nc(-c3ccco3)sc2C)NC(=O)NC1c1ccco1.
What is the InChIKey of [5-ethoxycarbonyl-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl 2-(furan-2-yl)-5-methyl-1,3-thiazole-4-carboxylate?
The InChIKey is YREIXTOXBDQRAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O7S/c1-3-28-19(25)15-12(22-21(27)24-17(15)13-6-4-8-29-13)10-31-20(26)16-11(2)32-18(23-16)14-7-5-9-30-14/h4-9,17H,3,10H2,1-2H3,(H2,22,24,27).
What are the key properties of [5-ethoxycarbonyl-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl 2-(furan-2-yl)-5-methyl-1,3-thiazole-4-carboxylate?
[5-ethoxycarbonyl-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl 2-(furan-2-yl)-5-methyl-1,3-thiazole-4-carboxylate has a molecular weight of 457.46 g/mol, XLogP of 3.33, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [5-ethoxycarbonyl-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl 2-(furan-2-yl)-5-methyl-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 55568683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).