ethyl (4S)-6-[(4-butoxybenzoyl)oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C20H26N2O6 — CID 7844842

IUPACethyl (4S)-6-[(4-butoxybenzoyl)oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCCCOc1ccc(C(=O)OCC2=C(C(=O)OCC)[C@H](C)NC(=O)N2)cc1
InChIInChI=1S/C20H26N2O6/c1-4-6-11-27-15-9-7-14(8-10-15)18(23)28-12-16-17(19(24)26-5-2)13(3)21-20(25)22-16/h7-10,13H,4-6,11-12H2,1-3H3,(H2,21,22,25)/t13-/m0/s1
InChIKeyNSPVYTDWEALICM-ZDUSSCGKSA-N
MW390.44 g/mol
LogP2.54
Rot. Bonds9

About ethyl (4S)-6-[(4-butoxybenzoyl)oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl (4S)-6-[(4-butoxybenzoyl)oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 7844842) has the molecular formula C20H26N2O6 and a molecular weight of 390.44 g/mol. Its IUPAC name is ethyl (4S)-6-[(4-butoxybenzoyl)oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl (4S)-6-[(4-butoxybenzoyl)oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID7844842
Molecular FormulaC20H26N2O6
Molecular Weight390.44 g/mol
Exact Mass390.18
IUPAC Nameethyl (4S)-6-[(4-butoxybenzoyl)oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCCCOc1ccc(C(=O)OCC2=C(C(=O)OCC)[C@H](C)NC(=O)N2)cc1
InChIInChI=1S/C20H26N2O6/c1-4-6-11-27-15-9-7-14(8-10-15)18(23)28-12-16-17(19(24)26-5-2)13(3)21-20(25)22-16/h7-10,13H,4-6,11-12H2,1-3H3,(H2,21,22,25)/t13-/m0/s1
InChIKeyNSPVYTDWEALICM-ZDUSSCGKSA-N
XLogP2.54
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze ethyl (4S)-6-[(4-butoxybenzoyl)oxymethyl]-4-methyl-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 (4R)-4-methyl-6-[(4-nitrobenzoyl)oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7859457
ethyl (4R)-4-methyl-2-oxo-6-[[4-(trifluoromethyl)benzoyl]oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7859914
ethyl 6-[(3-chlorobenzoyl)oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 24819890
ethyl 6-[(3-iodobenzoyl)oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 55313893
ethyl (4R)-6-[[(2S)-2-(4-acetylphenoxy)propanoyl]oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 40918576
ethyl 6-[[4-(4-cyanophenyl)phenoxy]methyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 16564431
ethyl (4R)-6-[(2,6-difluorobenzoyl)oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7725729
ethyl (4S)-6-[(2-hydroxybenzoyl)oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7890680
ethyl 4-methyl-6-[[4-[(4-methylphenyl)sulfamoyl]benzoyl]oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 55313663
ethyl 6-[(2,5-dichlorobenzoyl)oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 18777888
ethyl (4R)-6-[(2,3-dimethylbenzoyl)oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7765228
ethyl (4S)-6-[[4-(4-chlorophenyl)-4-oxobutanoyl]oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7750914

Frequently Asked Questions

What is the IUPAC name of ethyl (4S)-6-[(4-butoxybenzoyl)oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl (4S)-6-[(4-butoxybenzoyl)oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 7844842) is ethyl (4S)-6-[(4-butoxybenzoyl)oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl (4S)-6-[(4-butoxybenzoyl)oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl (4S)-6-[(4-butoxybenzoyl)oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCCCOc1ccc(C(=O)OCC2=C(C(=O)OCC)[C@H](C)NC(=O)N2)cc1.
What is the InChIKey of ethyl (4S)-6-[(4-butoxybenzoyl)oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is NSPVYTDWEALICM-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H26N2O6/c1-4-6-11-27-15-9-7-14(8-10-15)18(23)28-12-16-17(19(24)26-5-2)13(3)21-20(25)22-16/h7-10,13H,4-6,11-12H2,1-3H3,(H2,21,22,25)/t13-/m0/s1.
What are the key properties of ethyl (4S)-6-[(4-butoxybenzoyl)oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl (4S)-6-[(4-butoxybenzoyl)oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 390.44 g/mol, XLogP of 2.54, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S)-6-[(4-butoxybenzoyl)oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 7844842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).