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

C19H23BrN2O7 — CID 55324940

IUPACethyl 6-[(3-bromo-4-ethoxy-5-methoxybenzoyl)oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(COC(=O)c2cc(Br)c(OCC)c(OC)c2)NC(=O)NC1C
InChIInChI=1S/C19H23BrN2O7/c1-5-27-16-12(20)7-11(8-14(16)26-4)17(23)29-9-13-15(18(24)28-6-2)10(3)21-19(25)22-13/h7-8,10H,5-6,9H2,1-4H3,(H2,21,22,25)
InChIKeyCSYNPZZLZCCROQ-UHFFFAOYSA-N
MW471.30 g/mol
LogP2.53
Rot. Bonds8

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

ethyl 6-[(3-bromo-4-ethoxy-5-methoxybenzoyl)oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 55324940) has the molecular formula C19H23BrN2O7 and a molecular weight of 471.30 g/mol. Its IUPAC name is ethyl 6-[(3-bromo-4-ethoxy-5-methoxybenzoyl)oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 6-[(3-bromo-4-ethoxy-5-methoxybenzoyl)oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID55324940
Molecular FormulaC19H23BrN2O7
Molecular Weight471.30 g/mol
Exact Mass470.07
IUPAC Nameethyl 6-[(3-bromo-4-ethoxy-5-methoxybenzoyl)oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(COC(=O)c2cc(Br)c(OCC)c(OC)c2)NC(=O)NC1C
InChIInChI=1S/C19H23BrN2O7/c1-5-27-16-12(20)7-11(8-14(16)26-4)17(23)29-9-13-15(18(24)28-6-2)10(3)21-19(25)22-13/h7-8,10H,5-6,9H2,1-4H3,(H2,21,22,25)
InChIKeyCSYNPZZLZCCROQ-UHFFFAOYSA-N
XLogP2.53
TPSA112.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.30
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze ethyl 6-[(3-bromo-4-ethoxy-5-methoxybenzoyl)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 6-[[3-ethoxy-4-(2-methylpropoxy)benzoyl]oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 18274208
ethyl (4R)-4-methyl-2-oxo-6-[[4-(trifluoromethyl)benzoyl]oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7859914
ethyl (4S)-6-[(4-butoxybenzoyl)oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7844842
ethyl 6-[(2-hydroxy-3-methoxybenzoyl)oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 18080997
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)-4-methyl-6-[(4-nitrobenzoyl)oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7859457
ethyl 6-[[4-(2,5-dimethylpyrrol-1-yl)benzoyl]oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 55312390
ethyl 6-[(2,5-dichlorobenzoyl)oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 18777888
ethyl 6-(bromomethyl)-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2778109
ethyl 4-methyl-6-[(4-methyl-3-nitrobenzoyl)oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 24687935
ethyl (4S)-6-[(2-hydroxybenzoyl)oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7890680

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[(3-bromo-4-ethoxy-5-methoxybenzoyl)oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 6-[(3-bromo-4-ethoxy-5-methoxybenzoyl)oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 55324940) is ethyl 6-[(3-bromo-4-ethoxy-5-methoxybenzoyl)oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 6-[(3-bromo-4-ethoxy-5-methoxybenzoyl)oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 6-[(3-bromo-4-ethoxy-5-methoxybenzoyl)oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(COC(=O)c2cc(Br)c(OCC)c(OC)c2)NC(=O)NC1C.
What is the InChIKey of ethyl 6-[(3-bromo-4-ethoxy-5-methoxybenzoyl)oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is CSYNPZZLZCCROQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23BrN2O7/c1-5-27-16-12(20)7-11(8-14(16)26-4)17(23)29-9-13-15(18(24)28-6-2)10(3)21-19(25)22-13/h7-8,10H,5-6,9H2,1-4H3,(H2,21,22,25).
What are the key properties of ethyl 6-[(3-bromo-4-ethoxy-5-methoxybenzoyl)oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl 6-[(3-bromo-4-ethoxy-5-methoxybenzoyl)oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 471.30 g/mol, XLogP of 2.53, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[(3-bromo-4-ethoxy-5-methoxybenzoyl)oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 55324940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).