benzyl 4-[2-(2-chlorophenyl)ethyl]-6-(3-fluorophenyl)-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate

C26H22ClFN2O3 — CID 91344022

IUPACbenzyl 4-[2-(2-chlorophenyl)ethyl]-6-(3-fluorophenyl)-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
SMILESO=C1N=C(CCc2ccccc2Cl)C(C(=O)OCc2ccccc2)C(c2cccc(F)c2)N1
InChIInChI=1S/C26H22ClFN2O3/c27-21-12-5-4-9-18(21)13-14-22-23(25(31)33-16-17-7-2-1-3-8-17)24(30-26(32)29-22)19-10-6-11-20(28)15-19/h1-12,15,23-24H,13-14,16H2,(H,30,32)
InChIKeyDSGXWAOENJWDLV-UHFFFAOYSA-N
MW464.92 g/mol
LogP5.68
Rot. Bonds7

About benzyl 4-[2-(2-chlorophenyl)ethyl]-6-(3-fluorophenyl)-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate

benzyl 4-[2-(2-chlorophenyl)ethyl]-6-(3-fluorophenyl)-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 91344022) has the molecular formula C26H22ClFN2O3 and a molecular weight of 464.92 g/mol. Its IUPAC name is benzyl 4-[2-(2-chlorophenyl)ethyl]-6-(3-fluorophenyl)-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[2-(2-chlorophenyl)ethyl]-6-(3-fluorophenyl)-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID91344022
Molecular FormulaC26H22ClFN2O3
Molecular Weight464.92 g/mol
Exact Mass464.13
IUPAC Namebenzyl 4-[2-(2-chlorophenyl)ethyl]-6-(3-fluorophenyl)-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
SMILESO=C1N=C(CCc2ccccc2Cl)C(C(=O)OCc2ccccc2)C(c2cccc(F)c2)N1
InChIInChI=1S/C26H22ClFN2O3/c27-21-12-5-4-9-18(21)13-14-22-23(25(31)33-16-17-7-2-1-3-8-17)24(30-26(32)29-22)19-10-6-11-20(28)15-19/h1-12,15,23-24H,13-14,16H2,(H,30,32)
InChIKeyDSGXWAOENJWDLV-UHFFFAOYSA-N
XLogP5.68
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.92
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of benzyl 4-[2-(2-chlorophenyl)ethyl]-6-(3-fluorophenyl)-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of benzyl 4-[2-(2-chlorophenyl)ethyl]-6-(3-fluorophenyl)-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate (CID 91344022) is benzyl 4-[2-(2-chlorophenyl)ethyl]-6-(3-fluorophenyl)-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for benzyl 4-[2-(2-chlorophenyl)ethyl]-6-(3-fluorophenyl)-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for benzyl 4-[2-(2-chlorophenyl)ethyl]-6-(3-fluorophenyl)-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate is O=C1N=C(CCc2ccccc2Cl)C(C(=O)OCc2ccccc2)C(c2cccc(F)c2)N1.
What is the InChIKey of benzyl 4-[2-(2-chlorophenyl)ethyl]-6-(3-fluorophenyl)-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is DSGXWAOENJWDLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClFN2O3/c27-21-12-5-4-9-18(21)13-14-22-23(25(31)33-16-17-7-2-1-3-8-17)24(30-26(32)29-22)19-10-6-11-20(28)15-19/h1-12,15,23-24H,13-14,16H2,(H,30,32).
What are the key properties of benzyl 4-[2-(2-chlorophenyl)ethyl]-6-(3-fluorophenyl)-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate?
benzyl 4-[2-(2-chlorophenyl)ethyl]-6-(3-fluorophenyl)-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 464.92 g/mol, XLogP of 5.68, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[2-(2-chlorophenyl)ethyl]-6-(3-fluorophenyl)-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 91344022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).