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

C26H22ClFN2O3 — CID 90914936

IUPACbenzyl 4-[2-(3-chlorophenyl)ethyl]-6-(4-fluorophenyl)-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
SMILESO=C1N=C(CCc2cccc(Cl)c2)C(C(=O)OCc2ccccc2)C(c2ccc(F)cc2)N1
InChIInChI=1S/C26H22ClFN2O3/c27-20-8-4-7-17(15-20)9-14-22-23(25(31)33-16-18-5-2-1-3-6-18)24(30-26(32)29-22)19-10-12-21(28)13-11-19/h1-8,10-13,15,23-24H,9,14,16H2,(H,30,32)
InChIKeyOLPNDVNQNWCUPD-UHFFFAOYSA-N
MW464.92 g/mol
LogP5.68
Rot. Bonds7

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

benzyl 4-[2-(3-chlorophenyl)ethyl]-6-(4-fluorophenyl)-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 90914936) has the molecular formula C26H22ClFN2O3 and a molecular weight of 464.92 g/mol. Its IUPAC name is benzyl 4-[2-(3-chlorophenyl)ethyl]-6-(4-fluorophenyl)-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[2-(3-chlorophenyl)ethyl]-6-(4-fluorophenyl)-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID90914936
Molecular FormulaC26H22ClFN2O3
Molecular Weight464.92 g/mol
Exact Mass464.13
IUPAC Namebenzyl 4-[2-(3-chlorophenyl)ethyl]-6-(4-fluorophenyl)-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
SMILESO=C1N=C(CCc2cccc(Cl)c2)C(C(=O)OCc2ccccc2)C(c2ccc(F)cc2)N1
InChIInChI=1S/C26H22ClFN2O3/c27-20-8-4-7-17(15-20)9-14-22-23(25(31)33-16-18-5-2-1-3-6-18)24(30-26(32)29-22)19-10-12-21(28)13-11-19/h1-8,10-13,15,23-24H,9,14,16H2,(H,30,32)
InChIKeyOLPNDVNQNWCUPD-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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Related Compounds

benzyl 4-[2-(3-chlorophenyl)ethyl]-2-oxo-6-pyridin-4-yl-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 91214681
benzyl 6-(4-chlorophenyl)-4-[2-(3-methoxyphenyl)ethyl]-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 91208137
benzyl 4-[2-(2-chlorophenyl)ethyl]-6-(3-fluorophenyl)-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 91344022
(3-fluorophenyl)methyl 6-(4-fluorophenyl)-4-[2-(4-methoxyphenyl)ethyl]-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 91024280
(3-chlorophenyl)methyl 6-(3-methoxyphenyl)-4-[2-(4-methoxyphenyl)ethyl]-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 90950828
(3-chlorophenyl)methyl 4-[2-(1,3-benzodioxol-5-yl)ethyl]-6-(3-cyanophenyl)-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 91542349
(3-methoxyphenyl)methyl 4-[2-(1,3-benzodioxol-5-yl)ethyl]-6-(3-fluorophenyl)-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 90883437
ethyl 4-(chloromethyl)-6-(4-fluorophenyl)-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 170921060
(3-cyanophenyl)methyl 4-[(2-cyanophenoxy)methyl]-2-oxo-6-phenyl-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 91545939
(3-cyanophenyl)methyl 6-(3-methoxyphenyl)-4-[2-(4-methoxyphenyl)ethyl]-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 91460347
(3-cyanophenyl)methyl 4-[2-(2-chlorophenyl)ethyl]-6-(1-methyl-2,3-dioxo-4H-quinoxalin-6-yl)-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 91184946
[3-(trifluoromethyl)phenyl]methyl 6-(3H-benzimidazol-5-yl)-4-[2-(1,3-benzodioxol-5-yl)ethyl]-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 91558062

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[2-(3-chlorophenyl)ethyl]-6-(4-fluorophenyl)-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of benzyl 4-[2-(3-chlorophenyl)ethyl]-6-(4-fluorophenyl)-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate (CID 90914936) is benzyl 4-[2-(3-chlorophenyl)ethyl]-6-(4-fluorophenyl)-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for benzyl 4-[2-(3-chlorophenyl)ethyl]-6-(4-fluorophenyl)-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for benzyl 4-[2-(3-chlorophenyl)ethyl]-6-(4-fluorophenyl)-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate is O=C1N=C(CCc2cccc(Cl)c2)C(C(=O)OCc2ccccc2)C(c2ccc(F)cc2)N1.
What is the InChIKey of benzyl 4-[2-(3-chlorophenyl)ethyl]-6-(4-fluorophenyl)-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is OLPNDVNQNWCUPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClFN2O3/c27-20-8-4-7-17(15-20)9-14-22-23(25(31)33-16-18-5-2-1-3-6-18)24(30-26(32)29-22)19-10-12-21(28)13-11-19/h1-8,10-13,15,23-24H,9,14,16H2,(H,30,32).
What are the key properties of benzyl 4-[2-(3-chlorophenyl)ethyl]-6-(4-fluorophenyl)-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate?
benzyl 4-[2-(3-chlorophenyl)ethyl]-6-(4-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-(3-chlorophenyl)ethyl]-6-(4-fluorophenyl)-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 90914936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).