ethyl 6-(3-benzamidobutanoyloxymethyl)-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C26H29N3O7 — CID 46819521

IUPACethyl 6-(3-benzamidobutanoyloxymethyl)-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(COC(=O)CC(C)NC(=O)c2ccccc2)NC(=O)NC1c1ccc(OC)cc1
InChIInChI=1S/C26H29N3O7/c1-4-35-25(32)22-20(28-26(33)29-23(22)17-10-12-19(34-3)13-11-17)15-36-21(30)14-16(2)27-24(31)18-8-6-5-7-9-18/h5-13,16,23H,4,14-15H2,1-3H3,(H,27,31)(H2,28,29,33)
InChIKeyPDMHWEWTCSWRRH-UHFFFAOYSA-N
MW495.53 g/mol
LogP2.62
Rot. Bonds10

About ethyl 6-(3-benzamidobutanoyloxymethyl)-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl 6-(3-benzamidobutanoyloxymethyl)-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 46819521) has the molecular formula C26H29N3O7 and a molecular weight of 495.53 g/mol. Its IUPAC name is ethyl 6-(3-benzamidobutanoyloxymethyl)-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 6-(3-benzamidobutanoyloxymethyl)-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID46819521
Molecular FormulaC26H29N3O7
Molecular Weight495.53 g/mol
Exact Mass495.20
IUPAC Nameethyl 6-(3-benzamidobutanoyloxymethyl)-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(COC(=O)CC(C)NC(=O)c2ccccc2)NC(=O)NC1c1ccc(OC)cc1
InChIInChI=1S/C26H29N3O7/c1-4-35-25(32)22-20(28-26(33)29-23(22)17-10-12-19(34-3)13-11-17)15-36-21(30)14-16(2)27-24(31)18-8-6-5-7-9-18/h5-13,16,23H,4,14-15H2,1-3H3,(H,27,31)(H2,28,29,33)
InChIKeyPDMHWEWTCSWRRH-UHFFFAOYSA-N
XLogP2.62
TPSA132.06 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.53
LogP ≤ 52.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze ethyl 6-(3-benzamidobutanoyloxymethyl)-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 6-[(2-benzamido-3-hydroxypropanoyl)oxymethyl]-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 55884817
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-(2-methylbutanoyloxymethyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 55517547
ethyl 6-[[2-(2-ethoxyphenoxy)acetyl]oxymethyl]-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 43028285
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 4-(4-methoxyphenyl)-6-[(N-methylanilino)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 18196215
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
[(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-[(3-benzamido-3-phenylpropanoyl)oxymethyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 42976442
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

Frequently Asked Questions

What is the IUPAC name of ethyl 6-(3-benzamidobutanoyloxymethyl)-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 6-(3-benzamidobutanoyloxymethyl)-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 46819521) is ethyl 6-(3-benzamidobutanoyloxymethyl)-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 6-(3-benzamidobutanoyloxymethyl)-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 6-(3-benzamidobutanoyloxymethyl)-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(COC(=O)CC(C)NC(=O)c2ccccc2)NC(=O)NC1c1ccc(OC)cc1.
What is the InChIKey of ethyl 6-(3-benzamidobutanoyloxymethyl)-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is PDMHWEWTCSWRRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O7/c1-4-35-25(32)22-20(28-26(33)29-23(22)17-10-12-19(34-3)13-11-17)15-36-21(30)14-16(2)27-24(31)18-8-6-5-7-9-18/h5-13,16,23H,4,14-15H2,1-3H3,(H,27,31)(H2,28,29,33).
What are the key properties of ethyl 6-(3-benzamidobutanoyloxymethyl)-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl 6-(3-benzamidobutanoyloxymethyl)-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 495.53 g/mol, XLogP of 2.62, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(3-benzamidobutanoyloxymethyl)-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 46819521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).