ethyl (4S)-6-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]oxymethyl]-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C25H26N2O8 — CID 41155204

IUPACethyl (4S)-6-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]oxymethyl]-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(COC(=O)Cc2ccc3c(c2)OCCO3)NC(=O)N[C@H]1c1ccc(OC)cc1
InChIInChI=1S/C25H26N2O8/c1-3-32-24(29)22-18(26-25(30)27-23(22)16-5-7-17(31-2)8-6-16)14-35-21(28)13-15-4-9-19-20(12-15)34-11-10-33-19/h4-9,12,23H,3,10-11,13-14H2,1-2H3,(H2,26,27,30)/t23-/m0/s1
InChIKeyONLRPKYWNITKAC-QHCPKHFHSA-N
MW482.49 g/mol
LogP2.42
Rot. Bonds8

About ethyl (4S)-6-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]oxymethyl]-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl (4S)-6-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]oxymethyl]-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 41155204) has the molecular formula C25H26N2O8 and a molecular weight of 482.49 g/mol. Its IUPAC name is ethyl (4S)-6-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]oxymethyl]-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl (4S)-6-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]oxymethyl]-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID41155204
Molecular FormulaC25H26N2O8
Molecular Weight482.49 g/mol
Exact Mass482.17
IUPAC Nameethyl (4S)-6-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]oxymethyl]-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(COC(=O)Cc2ccc3c(c2)OCCO3)NC(=O)N[C@H]1c1ccc(OC)cc1
InChIInChI=1S/C25H26N2O8/c1-3-32-24(29)22-18(26-25(30)27-23(22)16-5-7-17(31-2)8-6-16)14-35-21(28)13-15-4-9-19-20(12-15)34-11-10-33-19/h4-9,12,23H,3,10-11,13-14H2,1-2H3,(H2,26,27,30)/t23-/m0/s1
InChIKeyONLRPKYWNITKAC-QHCPKHFHSA-N
XLogP2.42
TPSA121.42 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.49
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze ethyl (4S)-6-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]oxymethyl]-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate with MolForge

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Related Compounds

ethyl 6-[(1-hydroxycyclopentanecarbonyl)oxymethyl]-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 55701636
ethyl 4-(4-methoxyphenyl)-6-(2-methylbutanoyloxymethyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 55517547
ethyl 6-[[1,3-benzodioxol-5-ylmethyl-(4-fluorophenyl)sulfonylamino]methyl]-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 5303739
ethyl (4R)-4-(4-chlorophenyl)-6-[(4-methoxybenzoyl)oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 41173612
ethyl (4S)-4-(4-chlorophenyl)-6-[(4-methoxybenzoyl)oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 41173616
ethyl (4R)-6-[[2-(4-fluorophenyl)acetyl]oxymethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7759161
ethyl 6-[[2-(2-ethoxyphenoxy)acetyl]oxymethyl]-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 43028285
ethyl 6-[[1,3-benzodioxol-5-ylmethyl-(3-fluorobenzoyl)amino]methyl]-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 5303497
ethyl 4-(4-methoxyphenyl)-6-[[2-[(3-methylbenzoyl)amino]acetyl]oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46789728
[5-ethoxycarbonyl-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl 5-amino-3-methyl-1,2-oxazole-4-carboxylate
CID 46574534
ethyl (4S)-6-[[2-(3,4-dimethoxyphenyl)acetyl]oxymethyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 27890742
ethyl 6-[(2-chloropyridine-4-carbonyl)oxymethyl]-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 43035875

Frequently Asked Questions

What is the IUPAC name of ethyl (4S)-6-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]oxymethyl]-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl (4S)-6-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]oxymethyl]-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 41155204) is ethyl (4S)-6-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]oxymethyl]-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl (4S)-6-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]oxymethyl]-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl (4S)-6-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]oxymethyl]-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(COC(=O)Cc2ccc3c(c2)OCCO3)NC(=O)N[C@H]1c1ccc(OC)cc1.
What is the InChIKey of ethyl (4S)-6-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]oxymethyl]-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is ONLRPKYWNITKAC-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H26N2O8/c1-3-32-24(29)22-18(26-25(30)27-23(22)16-5-7-17(31-2)8-6-16)14-35-21(28)13-15-4-9-19-20(12-15)34-11-10-33-19/h4-9,12,23H,3,10-11,13-14H2,1-2H3,(H2,26,27,30)/t23-/m0/s1.
What are the key properties of ethyl (4S)-6-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]oxymethyl]-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl (4S)-6-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]oxymethyl]-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 482.49 g/mol, XLogP of 2.42, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S)-6-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]oxymethyl]-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 41155204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).