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

C26H22ClFN2O3 — CID 71030216

IUPACbenzyl 6-[2-(2-chlorophenyl)ethyl]-4-(4-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESO=C1NC(CCc2ccccc2Cl)=C(C(=O)OCc2ccccc2)C(c2ccc(F)cc2)N1
InChIInChI=1S/C26H22ClFN2O3/c27-21-9-5-4-8-18(21)12-15-22-23(25(31)33-16-17-6-2-1-3-7-17)24(30-26(32)29-22)19-10-13-20(28)14-11-19/h1-11,13-14,24H,12,15-16H2,(H2,29,30,32)
InChIKeyJZIVHMZFNIDPGS-UHFFFAOYSA-N
MW464.92 g/mol
LogP5.46
Rot. Bonds7

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

benzyl 6-[2-(2-chlorophenyl)ethyl]-4-(4-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 71030216) has the molecular formula C26H22ClFN2O3 and a molecular weight of 464.92 g/mol. Its IUPAC name is benzyl 6-[2-(2-chlorophenyl)ethyl]-4-(4-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namebenzyl 6-[2-(2-chlorophenyl)ethyl]-4-(4-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID71030216
Molecular FormulaC26H22ClFN2O3
Molecular Weight464.92 g/mol
Exact Mass464.13
IUPAC Namebenzyl 6-[2-(2-chlorophenyl)ethyl]-4-(4-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESO=C1NC(CCc2ccccc2Cl)=C(C(=O)OCc2ccccc2)C(c2ccc(F)cc2)N1
InChIInChI=1S/C26H22ClFN2O3/c27-21-9-5-4-8-18(21)12-15-22-23(25(31)33-16-17-6-2-1-3-7-17)24(30-26(32)29-22)19-10-13-20(28)14-11-19/h1-11,13-14,24H,12,15-16H2,(H2,29,30,32)
InChIKeyJZIVHMZFNIDPGS-UHFFFAOYSA-N
XLogP5.46
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.92
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of benzyl 6-[2-(2-chlorophenyl)ethyl]-4-(4-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of benzyl 6-[2-(2-chlorophenyl)ethyl]-4-(4-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 71030216) is benzyl 6-[2-(2-chlorophenyl)ethyl]-4-(4-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for benzyl 6-[2-(2-chlorophenyl)ethyl]-4-(4-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for benzyl 6-[2-(2-chlorophenyl)ethyl]-4-(4-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is O=C1NC(CCc2ccccc2Cl)=C(C(=O)OCc2ccccc2)C(c2ccc(F)cc2)N1.
What is the InChIKey of benzyl 6-[2-(2-chlorophenyl)ethyl]-4-(4-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is JZIVHMZFNIDPGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClFN2O3/c27-21-9-5-4-8-18(21)12-15-22-23(25(31)33-16-17-6-2-1-3-7-17)24(30-26(32)29-22)19-10-13-20(28)14-11-19/h1-11,13-14,24H,12,15-16H2,(H2,29,30,32).
What are the key properties of benzyl 6-[2-(2-chlorophenyl)ethyl]-4-(4-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
benzyl 6-[2-(2-chlorophenyl)ethyl]-4-(4-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 464.92 g/mol, XLogP of 5.46, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 6-[2-(2-chlorophenyl)ethyl]-4-(4-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 71030216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).