ethyl 6-[(9,10-dioxoanthracene-1-carbonyl)oxymethyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C25H22N2O7 — CID 42976212

IUPACethyl 6-[(9,10-dioxoanthracene-1-carbonyl)oxymethyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(COC(=O)c2cccc3c2C(=O)c2ccccc2C3=O)NC(=O)NC1CC
InChIInChI=1S/C25H22N2O7/c1-3-17-20(24(31)33-4-2)18(27-25(32)26-17)12-34-23(30)16-11-7-10-15-19(16)22(29)14-9-6-5-8-13(14)21(15)28/h5-11,17H,3-4,12H2,1-2H3,(H2,26,27,32)
InChIKeyIQMRQTQSSJNIHU-UHFFFAOYSA-N
MW462.46 g/mol
LogP2.53
Rot. Bonds6

About ethyl 6-[(9,10-dioxoanthracene-1-carbonyl)oxymethyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl 6-[(9,10-dioxoanthracene-1-carbonyl)oxymethyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 42976212) has the molecular formula C25H22N2O7 and a molecular weight of 462.46 g/mol. Its IUPAC name is ethyl 6-[(9,10-dioxoanthracene-1-carbonyl)oxymethyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 6-[(9,10-dioxoanthracene-1-carbonyl)oxymethyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID42976212
Molecular FormulaC25H22N2O7
Molecular Weight462.46 g/mol
Exact Mass462.14
IUPAC Nameethyl 6-[(9,10-dioxoanthracene-1-carbonyl)oxymethyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(COC(=O)c2cccc3c2C(=O)c2ccccc2C3=O)NC(=O)NC1CC
InChIInChI=1S/C25H22N2O7/c1-3-17-20(24(31)33-4-2)18(27-25(32)26-17)12-34-23(30)16-11-7-10-15-19(16)22(29)14-9-6-5-8-13(14)21(15)28/h5-11,17H,3-4,12H2,1-2H3,(H2,26,27,32)
InChIKeyIQMRQTQSSJNIHU-UHFFFAOYSA-N
XLogP2.53
TPSA127.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.46
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

Analyze ethyl 6-[(9,10-dioxoanthracene-1-carbonyl)oxymethyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl (4S)-4-ethyl-6-[[2-(2-hydroxyethylamino)benzoyl]oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7602973
ethyl (4R)-4-ethyl-2-oxo-6-(1H-pyrrole-2-carbonyloxymethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8548983
ethyl (4R)-6-[(5-chloro-2-hydroxybenzoyl)oxymethyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8604227
ethyl (4S)-4-ethyl-2-oxo-6-[(2-piperidin-1-ylsulfonylbenzoyl)oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 40812549
ethyl (4S)-6-[(2,4-dichlorobenzoyl)oxymethyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7862997
ethyl 4-ethyl-2-oxo-6-[(2-oxochromene-3-carbonyl)oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 42888283
ethyl (4R)-4-ethyl-6-[(3-fluorobenzoyl)oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8612469
ethyl 4-ethyl-6-[[2-[2-(2-fluoroanilino)-2-oxoethoxy]benzoyl]oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 42899192
ethyl (4S)-4-ethyl-6-(furan-2-carbonyloxymethyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7814439
ethyl (4R)-4-ethyl-2-oxo-6-[[(2S)-2-phenylsulfanylpropanoyl]oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7806591
ethyl (4S)-6-[(4-bromobenzoyl)oxymethyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7783545
ethyl 4-ethyl-6-[(5-methylfuran-2-carbonyl)oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 18079340

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[(9,10-dioxoanthracene-1-carbonyl)oxymethyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 6-[(9,10-dioxoanthracene-1-carbonyl)oxymethyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 42976212) is ethyl 6-[(9,10-dioxoanthracene-1-carbonyl)oxymethyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 6-[(9,10-dioxoanthracene-1-carbonyl)oxymethyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 6-[(9,10-dioxoanthracene-1-carbonyl)oxymethyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(COC(=O)c2cccc3c2C(=O)c2ccccc2C3=O)NC(=O)NC1CC.
What is the InChIKey of ethyl 6-[(9,10-dioxoanthracene-1-carbonyl)oxymethyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is IQMRQTQSSJNIHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O7/c1-3-17-20(24(31)33-4-2)18(27-25(32)26-17)12-34-23(30)16-11-7-10-15-19(16)22(29)14-9-6-5-8-13(14)21(15)28/h5-11,17H,3-4,12H2,1-2H3,(H2,26,27,32).
What are the key properties of ethyl 6-[(9,10-dioxoanthracene-1-carbonyl)oxymethyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl 6-[(9,10-dioxoanthracene-1-carbonyl)oxymethyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 462.46 g/mol, XLogP of 2.53, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[(9,10-dioxoanthracene-1-carbonyl)oxymethyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 42976212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).