ethyl 6-[(2,2-dichloro-1-methylcyclopropanecarbonyl)oxymethyl]-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C20H22Cl2N2O6 — CID 5030123

IUPACethyl 6-[(2,2-dichloro-1-methylcyclopropanecarbonyl)oxymethyl]-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(COC(=O)C2(C)CC2(Cl)Cl)NC(=O)NC1c1ccc(OC)cc1
InChIInChI=1S/C20H22Cl2N2O6/c1-4-29-16(25)14-13(9-30-17(26)19(2)10-20(19,21)22)23-18(27)24-15(14)11-5-7-12(28-3)8-6-11/h5-8,15H,4,9-10H2,1-3H3,(H2,23,24,27)
InChIKeyHPVCEHIVZFEDGG-UHFFFAOYSA-N
MW457.31 g/mol
LogP2.99
Rot. Bonds7

About ethyl 6-[(2,2-dichloro-1-methylcyclopropanecarbonyl)oxymethyl]-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl 6-[(2,2-dichloro-1-methylcyclopropanecarbonyl)oxymethyl]-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 5030123) has the molecular formula C20H22Cl2N2O6 and a molecular weight of 457.31 g/mol. Its IUPAC name is ethyl 6-[(2,2-dichloro-1-methylcyclopropanecarbonyl)oxymethyl]-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 6-[(2,2-dichloro-1-methylcyclopropanecarbonyl)oxymethyl]-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID5030123
Molecular FormulaC20H22Cl2N2O6
Molecular Weight457.31 g/mol
Exact Mass456.09
IUPAC Nameethyl 6-[(2,2-dichloro-1-methylcyclopropanecarbonyl)oxymethyl]-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(COC(=O)C2(C)CC2(Cl)Cl)NC(=O)NC1c1ccc(OC)cc1
InChIInChI=1S/C20H22Cl2N2O6/c1-4-29-16(25)14-13(9-30-17(26)19(2)10-20(19,21)22)23-18(27)24-15(14)11-5-7-12(28-3)8-6-11/h5-8,15H,4,9-10H2,1-3H3,(H2,23,24,27)
InChIKeyHPVCEHIVZFEDGG-UHFFFAOYSA-N
XLogP2.99
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.31
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-[(2,2-dichloro-1-methylcyclopropanecarbonyl)oxymethyl]-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 6-[(2,2-dichloro-1-methylcyclopropanecarbonyl)oxymethyl]-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 5030123) is ethyl 6-[(2,2-dichloro-1-methylcyclopropanecarbonyl)oxymethyl]-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 6-[(2,2-dichloro-1-methylcyclopropanecarbonyl)oxymethyl]-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 6-[(2,2-dichloro-1-methylcyclopropanecarbonyl)oxymethyl]-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(COC(=O)C2(C)CC2(Cl)Cl)NC(=O)NC1c1ccc(OC)cc1.
What is the InChIKey of ethyl 6-[(2,2-dichloro-1-methylcyclopropanecarbonyl)oxymethyl]-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is HPVCEHIVZFEDGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22Cl2N2O6/c1-4-29-16(25)14-13(9-30-17(26)19(2)10-20(19,21)22)23-18(27)24-15(14)11-5-7-12(28-3)8-6-11/h5-8,15H,4,9-10H2,1-3H3,(H2,23,24,27).
What are the key properties of ethyl 6-[(2,2-dichloro-1-methylcyclopropanecarbonyl)oxymethyl]-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl 6-[(2,2-dichloro-1-methylcyclopropanecarbonyl)oxymethyl]-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 457.31 g/mol, XLogP of 2.99, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[(2,2-dichloro-1-methylcyclopropanecarbonyl)oxymethyl]-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 5030123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).