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

C17H16Cl2N2O5 — CID 27920760

IUPACethyl 6-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(COC(=O)/C=C/c2ccc(Cl)c(Cl)c2)NC(=O)NC1
InChIInChI=1S/C17H16Cl2N2O5/c1-2-25-16(23)11-8-20-17(24)21-14(11)9-26-15(22)6-4-10-3-5-12(18)13(19)7-10/h3-7H,2,8-9H2,1H3,(H2,20,21,24)/b6-4+
InChIKeyKZHRVKRUVDZAQC-GQCTYLIASA-N
MW399.23 g/mol
LogP2.68
Rot. Bonds6

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

ethyl 6-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 27920760) has the molecular formula C17H16Cl2N2O5 and a molecular weight of 399.23 g/mol. Its IUPAC name is ethyl 6-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 6-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID27920760
Molecular FormulaC17H16Cl2N2O5
Molecular Weight399.23 g/mol
Exact Mass398.04
IUPAC Nameethyl 6-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(COC(=O)/C=C/c2ccc(Cl)c(Cl)c2)NC(=O)NC1
InChIInChI=1S/C17H16Cl2N2O5/c1-2-25-16(23)11-8-20-17(24)21-14(11)9-26-15(22)6-4-10-3-5-12(18)13(19)7-10/h3-7H,2,8-9H2,1H3,(H2,20,21,24)/b6-4+
InChIKeyKZHRVKRUVDZAQC-GQCTYLIASA-N
XLogP2.68
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.23
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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

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Related Compounds

ethyl 2-oxo-6-[[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 27912661
bis[(5-ethoxycarbonyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl)methyl] (E)-but-2-enedioate
CID 27922681
ethyl 6-[(2-chloro-5-methylphenoxy)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 38861333
ethyl 6-[(3,4-diethoxybenzoyl)oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 27913494
propyl (E)-3-(3,4-dichlorophenyl)prop-2-enoate
CID 19177097
ethyl 6-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46573922
ethyl (4S)-4-methyl-6-[[(E)-3-(4-methylphenyl)prop-2-enoyl]oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7187507
ethyl 6-[[2-[methyl(pyrimidin-2-yl)amino]acetyl]oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 43063487
ethyl 6-(azocan-1-ium-1-ylmethyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8550075
methyl 5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]oxymethyl]-2-methylfuran-3-carboxylate
CID 7995690
ethyl 2-oxo-6-[(2,3,4-trimethoxybenzoyl)oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 27912503
ethyl 6-[(6-chloro-3,4-dihydro-2H-chromene-3-carbonyl)oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46648488

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 6-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 27920760) is ethyl 6-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 6-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 6-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(COC(=O)/C=C/c2ccc(Cl)c(Cl)c2)NC(=O)NC1.
What is the InChIKey of ethyl 6-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is KZHRVKRUVDZAQC-GQCTYLIASA-N. The full InChI is InChI=1S/C17H16Cl2N2O5/c1-2-25-16(23)11-8-20-17(24)21-14(11)9-26-15(22)6-4-10-3-5-12(18)13(19)7-10/h3-7H,2,8-9H2,1H3,(H2,20,21,24)/b6-4+.
What are the key properties of ethyl 6-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl 6-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 399.23 g/mol, XLogP of 2.68, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 27920760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).