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

C22H30N2O7 — CID 18274208

IUPACethyl 6-[[3-ethoxy-4-(2-methylpropoxy)benzoyl]oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(COC(=O)c2ccc(OCC(C)C)c(OCC)c2)NC(=O)NC1C
InChIInChI=1S/C22H30N2O7/c1-6-28-18-10-15(8-9-17(18)30-11-13(3)4)20(25)31-12-16-19(21(26)29-7-2)14(5)23-22(27)24-16/h8-10,13-14H,6-7,11-12H2,1-5H3,(H2,23,24,27)
InChIKeyBRKQGBLIVWCGGY-UHFFFAOYSA-N
MW434.49 g/mol
LogP2.80
Rot. Bonds10

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

ethyl 6-[[3-ethoxy-4-(2-methylpropoxy)benzoyl]oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 18274208) has the molecular formula C22H30N2O7 and a molecular weight of 434.49 g/mol. Its IUPAC name is ethyl 6-[[3-ethoxy-4-(2-methylpropoxy)benzoyl]oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 6-[[3-ethoxy-4-(2-methylpropoxy)benzoyl]oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID18274208
Molecular FormulaC22H30N2O7
Molecular Weight434.49 g/mol
Exact Mass434.21
IUPAC Nameethyl 6-[[3-ethoxy-4-(2-methylpropoxy)benzoyl]oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(COC(=O)c2ccc(OCC(C)C)c(OCC)c2)NC(=O)NC1C
InChIInChI=1S/C22H30N2O7/c1-6-28-18-10-15(8-9-17(18)30-11-13(3)4)20(25)31-12-16-19(21(26)29-7-2)14(5)23-22(27)24-16/h8-10,13-14H,6-7,11-12H2,1-5H3,(H2,23,24,27)
InChIKeyBRKQGBLIVWCGGY-UHFFFAOYSA-N
XLogP2.80
TPSA112.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.49
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze ethyl 6-[[3-ethoxy-4-(2-methylpropoxy)benzoyl]oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate with MolForge

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Related Compounds

ethyl (4S)-6-[(4-butoxybenzoyl)oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7844842
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-[(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 (4R)-4-methyl-2-oxo-6-[[4-(trifluoromethyl)benzoyl]oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7859914
ethyl 4-methyl-6-[(4-methyl-3-nitrobenzoyl)oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 24687935
ethyl 6-[(3-bromo-4-ethoxy-5-methoxybenzoyl)oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 55324940
ethyl 6-[(3,4-diethoxybenzoyl)oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 27913494
ethyl (4S)-6-[(2,4-dichlorophenoxy)methyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7858995
2-methylpropyl 3,4-diethoxybenzoate
CID 82186382
ethyl (4S)-4-methyl-2-oxo-6-[[2-(2-propan-2-ylphenoxy)acetyl]oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7903813

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[[3-ethoxy-4-(2-methylpropoxy)benzoyl]oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 6-[[3-ethoxy-4-(2-methylpropoxy)benzoyl]oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 18274208) is ethyl 6-[[3-ethoxy-4-(2-methylpropoxy)benzoyl]oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 6-[[3-ethoxy-4-(2-methylpropoxy)benzoyl]oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 6-[[3-ethoxy-4-(2-methylpropoxy)benzoyl]oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(COC(=O)c2ccc(OCC(C)C)c(OCC)c2)NC(=O)NC1C.
What is the InChIKey of ethyl 6-[[3-ethoxy-4-(2-methylpropoxy)benzoyl]oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is BRKQGBLIVWCGGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O7/c1-6-28-18-10-15(8-9-17(18)30-11-13(3)4)20(25)31-12-16-19(21(26)29-7-2)14(5)23-22(27)24-16/h8-10,13-14H,6-7,11-12H2,1-5H3,(H2,23,24,27).
What are the key properties of ethyl 6-[[3-ethoxy-4-(2-methylpropoxy)benzoyl]oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl 6-[[3-ethoxy-4-(2-methylpropoxy)benzoyl]oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 434.49 g/mol, XLogP of 2.80, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[[3-ethoxy-4-(2-methylpropoxy)benzoyl]oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 18274208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).