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

C20H22N4O6 — CID 55547281

IUPACethyl 4-methyl-2-oxo-6-[[2,4,5-trioxo-3-(1-phenylethyl)imidazolidin-1-yl]methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CN2C(=O)C(=O)N(C(C)c3ccccc3)C2=O)NC(=O)NC1C
InChIInChI=1S/C20H22N4O6/c1-4-30-18(27)15-11(2)21-19(28)22-14(15)10-23-16(25)17(26)24(20(23)29)12(3)13-8-6-5-7-9-13/h5-9,11-12H,4,10H2,1-3H3,(H2,21,22,28)
InChIKeyNFYPEPUOOREWDR-UHFFFAOYSA-N
MW414.42 g/mol
LogP1.06
Rot. Bonds6

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

ethyl 4-methyl-2-oxo-6-[[2,4,5-trioxo-3-(1-phenylethyl)imidazolidin-1-yl]methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 55547281) has the molecular formula C20H22N4O6 and a molecular weight of 414.42 g/mol. Its IUPAC name is ethyl 4-methyl-2-oxo-6-[[2,4,5-trioxo-3-(1-phenylethyl)imidazolidin-1-yl]methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-methyl-2-oxo-6-[[2,4,5-trioxo-3-(1-phenylethyl)imidazolidin-1-yl]methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID55547281
Molecular FormulaC20H22N4O6
Molecular Weight414.42 g/mol
Exact Mass414.15
IUPAC Nameethyl 4-methyl-2-oxo-6-[[2,4,5-trioxo-3-(1-phenylethyl)imidazolidin-1-yl]methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CN2C(=O)C(=O)N(C(C)c3ccccc3)C2=O)NC(=O)NC1C
InChIInChI=1S/C20H22N4O6/c1-4-30-18(27)15-11(2)21-19(28)22-14(15)10-23-16(25)17(26)24(20(23)29)12(3)13-8-6-5-7-9-13/h5-9,11-12H,4,10H2,1-3H3,(H2,21,22,28)
InChIKeyNFYPEPUOOREWDR-UHFFFAOYSA-N
XLogP1.06
TPSA125.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.42
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

ethyl 4-methyl-2-oxo-6-[(2,4,5-trioxo-3-propan-2-ylimidazolidin-1-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 55402257
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
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CID 30726130
ethyl 6-[[(3S)-3-carbamoyl-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 55934489
ethyl (4S)-6-[(2-hydroxybenzoyl)oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7890680
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CID 7531105
ethyl (4R)-6-[[(4R)-2',5'-dioxospiro[2,3-dihydro-1H-naphthalene-4,4'-imidazolidine]-1'-yl]methyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7563134
ethyl 6-(bromomethyl)-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2778109
ethyl (4R)-4-methyl-6-[(3-methylquinoxalin-2-yl)sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 30765982
ethyl (4S)-4-methyl-6-[[1-(2-methylpropyl)benzimidazol-2-yl]sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7224590
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CID 9467887

Frequently Asked Questions

What is the IUPAC name of ethyl 4-methyl-2-oxo-6-[[2,4,5-trioxo-3-(1-phenylethyl)imidazolidin-1-yl]methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-methyl-2-oxo-6-[[2,4,5-trioxo-3-(1-phenylethyl)imidazolidin-1-yl]methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 55547281) is ethyl 4-methyl-2-oxo-6-[[2,4,5-trioxo-3-(1-phenylethyl)imidazolidin-1-yl]methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-methyl-2-oxo-6-[[2,4,5-trioxo-3-(1-phenylethyl)imidazolidin-1-yl]methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-methyl-2-oxo-6-[[2,4,5-trioxo-3-(1-phenylethyl)imidazolidin-1-yl]methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(CN2C(=O)C(=O)N(C(C)c3ccccc3)C2=O)NC(=O)NC1C.
What is the InChIKey of ethyl 4-methyl-2-oxo-6-[[2,4,5-trioxo-3-(1-phenylethyl)imidazolidin-1-yl]methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is NFYPEPUOOREWDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O6/c1-4-30-18(27)15-11(2)21-19(28)22-14(15)10-23-16(25)17(26)24(20(23)29)12(3)13-8-6-5-7-9-13/h5-9,11-12H,4,10H2,1-3H3,(H2,21,22,28).
What are the key properties of ethyl 4-methyl-2-oxo-6-[[2,4,5-trioxo-3-(1-phenylethyl)imidazolidin-1-yl]methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl 4-methyl-2-oxo-6-[[2,4,5-trioxo-3-(1-phenylethyl)imidazolidin-1-yl]methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 414.42 g/mol, XLogP of 1.06, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methyl-2-oxo-6-[[2,4,5-trioxo-3-(1-phenylethyl)imidazolidin-1-yl]methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 55547281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).