ethyl 4-methyl-2-oxo-6-[3-(3-oxo-1,4-benzoxazin-4-yl)propanoyloxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate

C20H23N3O7 — CID 55394557

IUPACethyl 4-methyl-2-oxo-6-[3-(3-oxo-1,4-benzoxazin-4-yl)propanoyloxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(COC(=O)CCN2C(=O)COc3ccccc32)NC(=O)NC1C
InChIInChI=1S/C20H23N3O7/c1-3-28-19(26)18-12(2)21-20(27)22-13(18)10-30-17(25)8-9-23-14-6-4-5-7-15(14)29-11-16(23)24/h4-7,12H,3,8-11H2,1-2H3,(H2,21,22,27)
InChIKeyBSRROHZKOSSBGZ-UHFFFAOYSA-N
MW417.42 g/mol
LogP0.86
Rot. Bonds7

About ethyl 4-methyl-2-oxo-6-[3-(3-oxo-1,4-benzoxazin-4-yl)propanoyloxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl 4-methyl-2-oxo-6-[3-(3-oxo-1,4-benzoxazin-4-yl)propanoyloxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 55394557) has the molecular formula C20H23N3O7 and a molecular weight of 417.42 g/mol. Its IUPAC name is ethyl 4-methyl-2-oxo-6-[3-(3-oxo-1,4-benzoxazin-4-yl)propanoyloxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-methyl-2-oxo-6-[3-(3-oxo-1,4-benzoxazin-4-yl)propanoyloxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID55394557
Molecular FormulaC20H23N3O7
Molecular Weight417.42 g/mol
Exact Mass417.15
IUPAC Nameethyl 4-methyl-2-oxo-6-[3-(3-oxo-1,4-benzoxazin-4-yl)propanoyloxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(COC(=O)CCN2C(=O)COc3ccccc32)NC(=O)NC1C
InChIInChI=1S/C20H23N3O7/c1-3-28-19(26)18-12(2)21-20(27)22-13(18)10-30-17(25)8-9-23-14-6-4-5-7-15(14)29-11-16(23)24/h4-7,12H,3,8-11H2,1-2H3,(H2,21,22,27)
InChIKeyBSRROHZKOSSBGZ-UHFFFAOYSA-N
XLogP0.86
TPSA123.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.42
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze ethyl 4-methyl-2-oxo-6-[3-(3-oxo-1,4-benzoxazin-4-yl)propanoyloxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl (4R)-4-methyl-2-oxo-6-[(4-oxo-4-phenylbutanoyl)oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 9467887
ethyl (4R)-4-methyl-6-[3-(2-methylphenoxy)propanoyloxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7841861
ethyl (4S)-4-methyl-6-[3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoyloxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 40943624
ethyl (4S)-6-[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoyloxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 40897792
ethyl (4R)-6-[3-(4-fluorophenyl)sulfanylpropanoyloxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7651075
ethyl (4S)-6-[[4-(4-chlorophenyl)-4-oxobutanoyl]oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7750914
ethyl (4S)-6-[(2-hydroxybenzoyl)oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7890680
(2-ethyl-1,3-thiazol-4-yl)methyl 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 35622961
phenyl 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 9192012
ethyl (4R)-6-[(2,2-diphenylacetyl)oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7750035
ethyl (4S)-6-[(2,2-diphenylacetyl)oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7750034
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 4-methyl-2-oxo-6-[3-(3-oxo-1,4-benzoxazin-4-yl)propanoyloxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-methyl-2-oxo-6-[3-(3-oxo-1,4-benzoxazin-4-yl)propanoyloxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 55394557) is ethyl 4-methyl-2-oxo-6-[3-(3-oxo-1,4-benzoxazin-4-yl)propanoyloxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-methyl-2-oxo-6-[3-(3-oxo-1,4-benzoxazin-4-yl)propanoyloxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-methyl-2-oxo-6-[3-(3-oxo-1,4-benzoxazin-4-yl)propanoyloxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(COC(=O)CCN2C(=O)COc3ccccc32)NC(=O)NC1C.
What is the InChIKey of ethyl 4-methyl-2-oxo-6-[3-(3-oxo-1,4-benzoxazin-4-yl)propanoyloxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is BSRROHZKOSSBGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O7/c1-3-28-19(26)18-12(2)21-20(27)22-13(18)10-30-17(25)8-9-23-14-6-4-5-7-15(14)29-11-16(23)24/h4-7,12H,3,8-11H2,1-2H3,(H2,21,22,27).
What are the key properties of ethyl 4-methyl-2-oxo-6-[3-(3-oxo-1,4-benzoxazin-4-yl)propanoyloxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl 4-methyl-2-oxo-6-[3-(3-oxo-1,4-benzoxazin-4-yl)propanoyloxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 417.42 g/mol, XLogP of 0.86, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methyl-2-oxo-6-[3-(3-oxo-1,4-benzoxazin-4-yl)propanoyloxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 55394557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).