ethyl 6-[(2-benzamido-3-hydroxypropanoyl)oxymethyl]-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C25H27N3O8 — CID 55884817

IUPACethyl 6-[(2-benzamido-3-hydroxypropanoyl)oxymethyl]-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(COC(=O)C(CO)NC(=O)c2ccccc2)NC(=O)NC1c1ccc(OC)cc1
InChIInChI=1S/C25H27N3O8/c1-3-35-24(32)20-19(27-25(33)28-21(20)15-9-11-17(34-2)12-10-15)14-36-23(31)18(13-29)26-22(30)16-7-5-4-6-8-16/h4-12,18,21,29H,3,13-14H2,1-2H3,(H,26,30)(H2,27,28,33)
InChIKeyOWHVZNMMNFBYGC-UHFFFAOYSA-N
MW497.50 g/mol
LogP1.20
Rot. Bonds10

About ethyl 6-[(2-benzamido-3-hydroxypropanoyl)oxymethyl]-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl 6-[(2-benzamido-3-hydroxypropanoyl)oxymethyl]-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 55884817) has the molecular formula C25H27N3O8 and a molecular weight of 497.50 g/mol. Its IUPAC name is ethyl 6-[(2-benzamido-3-hydroxypropanoyl)oxymethyl]-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 6-[(2-benzamido-3-hydroxypropanoyl)oxymethyl]-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID55884817
Molecular FormulaC25H27N3O8
Molecular Weight497.50 g/mol
Exact Mass497.18
IUPAC Nameethyl 6-[(2-benzamido-3-hydroxypropanoyl)oxymethyl]-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(COC(=O)C(CO)NC(=O)c2ccccc2)NC(=O)NC1c1ccc(OC)cc1
InChIInChI=1S/C25H27N3O8/c1-3-35-24(32)20-19(27-25(33)28-21(20)15-9-11-17(34-2)12-10-15)14-36-23(31)18(13-29)26-22(30)16-7-5-4-6-8-16/h4-12,18,21,29H,3,13-14H2,1-2H3,(H,26,30)(H2,27,28,33)
InChIKeyOWHVZNMMNFBYGC-UHFFFAOYSA-N
XLogP1.20
TPSA152.29 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.50
LogP ≤ 51.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl 6-(3-benzamidobutanoyloxymethyl)-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46819521
ethyl 4-(4-methoxyphenyl)-6-(2-methylbutanoyloxymethyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 55517547
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 6-[[2-(2-ethoxyphenoxy)acetyl]oxymethyl]-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 43028285
ethyl 4-(4-methoxyphenyl)-6-[[2-[(3-methylbenzoyl)amino]acetyl]oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46789728
ethyl 4-(4-methoxyphenyl)-6-[(N-methylanilino)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 18196215
[(4R)-5-ethoxycarbonyl-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium
CID 9050009
ethyl 6-[(1-hydroxycyclopentanecarbonyl)oxymethyl]-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 55701636
ethyl (4R)-6-[(2-fluoro-4-methoxybenzoyl)oxymethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 41190193
ethyl 2-oxo-4-phenyl-6-[(4-phenylbenzoyl)oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 3413116
ethyl (4R)-6-[[(2R)-2-(4-fluorophenoxy)propanoyl]oxymethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 41189470

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[(2-benzamido-3-hydroxypropanoyl)oxymethyl]-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 6-[(2-benzamido-3-hydroxypropanoyl)oxymethyl]-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 55884817) is ethyl 6-[(2-benzamido-3-hydroxypropanoyl)oxymethyl]-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 6-[(2-benzamido-3-hydroxypropanoyl)oxymethyl]-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 6-[(2-benzamido-3-hydroxypropanoyl)oxymethyl]-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(COC(=O)C(CO)NC(=O)c2ccccc2)NC(=O)NC1c1ccc(OC)cc1.
What is the InChIKey of ethyl 6-[(2-benzamido-3-hydroxypropanoyl)oxymethyl]-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is OWHVZNMMNFBYGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O8/c1-3-35-24(32)20-19(27-25(33)28-21(20)15-9-11-17(34-2)12-10-15)14-36-23(31)18(13-29)26-22(30)16-7-5-4-6-8-16/h4-12,18,21,29H,3,13-14H2,1-2H3,(H,26,30)(H2,27,28,33).
What are the key properties of ethyl 6-[(2-benzamido-3-hydroxypropanoyl)oxymethyl]-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl 6-[(2-benzamido-3-hydroxypropanoyl)oxymethyl]-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 497.50 g/mol, XLogP of 1.20, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[(2-benzamido-3-hydroxypropanoyl)oxymethyl]-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 55884817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).