ethyl 4-ethyl-6-[(3-methoxy-4-prop-2-enoxybenzoyl)oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C21H26N2O7 — CID 18123442

IUPACethyl 4-ethyl-6-[(3-methoxy-4-prop-2-enoxybenzoyl)oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESC=CCOc1ccc(C(=O)OCC2=C(C(=O)OCC)C(CC)NC(=O)N2)cc1OC
InChIInChI=1S/C21H26N2O7/c1-5-10-29-16-9-8-13(11-17(16)27-4)19(24)30-12-15-18(20(25)28-7-3)14(6-2)22-21(26)23-15/h5,8-9,11,14H,1,6-7,10,12H2,2-4H3,(H2,22,23,26)
InChIKeyKBJJHRQJYCQNOX-UHFFFAOYSA-N
MW418.45 g/mol
LogP2.33
Rot. Bonds10

About ethyl 4-ethyl-6-[(3-methoxy-4-prop-2-enoxybenzoyl)oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl 4-ethyl-6-[(3-methoxy-4-prop-2-enoxybenzoyl)oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 18123442) has the molecular formula C21H26N2O7 and a molecular weight of 418.45 g/mol. Its IUPAC name is ethyl 4-ethyl-6-[(3-methoxy-4-prop-2-enoxybenzoyl)oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-ethyl-6-[(3-methoxy-4-prop-2-enoxybenzoyl)oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID18123442
Molecular FormulaC21H26N2O7
Molecular Weight418.45 g/mol
Exact Mass418.17
IUPAC Nameethyl 4-ethyl-6-[(3-methoxy-4-prop-2-enoxybenzoyl)oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESC=CCOc1ccc(C(=O)OCC2=C(C(=O)OCC)C(CC)NC(=O)N2)cc1OC
InChIInChI=1S/C21H26N2O7/c1-5-10-29-16-9-8-13(11-17(16)27-4)19(24)30-12-15-18(20(25)28-7-3)14(6-2)22-21(26)23-15/h5,8-9,11,14H,1,6-7,10,12H2,2-4H3,(H2,22,23,26)
InChIKeyKBJJHRQJYCQNOX-UHFFFAOYSA-N
XLogP2.33
TPSA112.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.45
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl 4-ethyl-6-[(3-methoxy-4-prop-2-enoxybenzoyl)oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate with MolForge

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Related Compounds

[(4S)-5-ethoxycarbonyl-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl 2,3-dimethylquinoxaline-6-carboxylate
CID 8657531
ethyl (4S)-6-[(4-bromobenzoyl)oxymethyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7783545
ethyl (4R)-4-ethyl-6-[(3-fluorobenzoyl)oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8612469
ethyl (4R)-4-ethyl-6-[(4-methylsulfanylbenzoyl)oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8507844
ethyl (4S)-6-[[2-(5-chloro-2-methoxyphenyl)acetyl]oxymethyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8616137
ethyl (4S)-6-[(4-acetamidobenzoyl)oxymethyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7949918
ethyl (4R)-4-ethyl-6-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8663545
ethyl 6-[[4-(2-amino-2-oxoethoxy)-3-methoxybenzoyl]oxymethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 24564762
ethyl (4R)-6-[[(4-ethoxy-3-methoxyphenyl)methyl-methylamino]methyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8798192
ethyl (4R)-6-[(5,6-dichloropyridine-3-carbonyl)oxymethyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8021746
(3,4-dimethoxyphenyl)methyl-[[(4S)-5-ethoxycarbonyl-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl]-methylazanium
CID 9058192
ethyl (4S)-4-ethyl-6-(furan-2-carbonyloxymethyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7814439

Frequently Asked Questions

What is the IUPAC name of ethyl 4-ethyl-6-[(3-methoxy-4-prop-2-enoxybenzoyl)oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-ethyl-6-[(3-methoxy-4-prop-2-enoxybenzoyl)oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 18123442) is ethyl 4-ethyl-6-[(3-methoxy-4-prop-2-enoxybenzoyl)oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-ethyl-6-[(3-methoxy-4-prop-2-enoxybenzoyl)oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-ethyl-6-[(3-methoxy-4-prop-2-enoxybenzoyl)oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is C=CCOc1ccc(C(=O)OCC2=C(C(=O)OCC)C(CC)NC(=O)N2)cc1OC.
What is the InChIKey of ethyl 4-ethyl-6-[(3-methoxy-4-prop-2-enoxybenzoyl)oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is KBJJHRQJYCQNOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O7/c1-5-10-29-16-9-8-13(11-17(16)27-4)19(24)30-12-15-18(20(25)28-7-3)14(6-2)22-21(26)23-15/h5,8-9,11,14H,1,6-7,10,12H2,2-4H3,(H2,22,23,26).
What are the key properties of ethyl 4-ethyl-6-[(3-methoxy-4-prop-2-enoxybenzoyl)oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl 4-ethyl-6-[(3-methoxy-4-prop-2-enoxybenzoyl)oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 418.45 g/mol, XLogP of 2.33, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-ethyl-6-[(3-methoxy-4-prop-2-enoxybenzoyl)oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 18123442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).