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

C26H22ClFN2O3 — CID 90782553

IUPAC(4-fluorophenyl)methyl 4-[2-(3-chlorophenyl)ethyl]-2-oxo-6-phenyl-5,6-dihydro-1H-pyrimidine-5-carboxylate
SMILESO=C1N=C(CCc2cccc(Cl)c2)C(C(=O)OCc2ccc(F)cc2)C(c2ccccc2)N1
InChIInChI=1S/C26H22ClFN2O3/c27-20-8-4-5-17(15-20)11-14-22-23(25(31)33-16-18-9-12-21(28)13-10-18)24(30-26(32)29-22)19-6-2-1-3-7-19/h1-10,12-13,15,23-24H,11,14,16H2,(H,30,32)
InChIKeyKMGFKSAKDFEQGQ-UHFFFAOYSA-N
MW464.92 g/mol
LogP5.68
Rot. Bonds7

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

(4-fluorophenyl)methyl 4-[2-(3-chlorophenyl)ethyl]-2-oxo-6-phenyl-5,6-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 90782553) has the molecular formula C26H22ClFN2O3 and a molecular weight of 464.92 g/mol. Its IUPAC name is (4-fluorophenyl)methyl 4-[2-(3-chlorophenyl)ethyl]-2-oxo-6-phenyl-5,6-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Name(4-fluorophenyl)methyl 4-[2-(3-chlorophenyl)ethyl]-2-oxo-6-phenyl-5,6-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID90782553
Molecular FormulaC26H22ClFN2O3
Molecular Weight464.92 g/mol
Exact Mass464.13
IUPAC Name(4-fluorophenyl)methyl 4-[2-(3-chlorophenyl)ethyl]-2-oxo-6-phenyl-5,6-dihydro-1H-pyrimidine-5-carboxylate
SMILESO=C1N=C(CCc2cccc(Cl)c2)C(C(=O)OCc2ccc(F)cc2)C(c2ccccc2)N1
InChIInChI=1S/C26H22ClFN2O3/c27-20-8-4-5-17(15-20)11-14-22-23(25(31)33-16-18-9-12-21(28)13-10-18)24(30-26(32)29-22)19-6-2-1-3-7-19/h1-10,12-13,15,23-24H,11,14,16H2,(H,30,32)
InChIKeyKMGFKSAKDFEQGQ-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 (4-fluorophenyl)methyl 4-[2-(3-chlorophenyl)ethyl]-2-oxo-6-phenyl-5,6-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of (4-fluorophenyl)methyl 4-[2-(3-chlorophenyl)ethyl]-2-oxo-6-phenyl-5,6-dihydro-1H-pyrimidine-5-carboxylate (CID 90782553) is (4-fluorophenyl)methyl 4-[2-(3-chlorophenyl)ethyl]-2-oxo-6-phenyl-5,6-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for (4-fluorophenyl)methyl 4-[2-(3-chlorophenyl)ethyl]-2-oxo-6-phenyl-5,6-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for (4-fluorophenyl)methyl 4-[2-(3-chlorophenyl)ethyl]-2-oxo-6-phenyl-5,6-dihydro-1H-pyrimidine-5-carboxylate is O=C1N=C(CCc2cccc(Cl)c2)C(C(=O)OCc2ccc(F)cc2)C(c2ccccc2)N1.
What is the InChIKey of (4-fluorophenyl)methyl 4-[2-(3-chlorophenyl)ethyl]-2-oxo-6-phenyl-5,6-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is KMGFKSAKDFEQGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClFN2O3/c27-20-8-4-5-17(15-20)11-14-22-23(25(31)33-16-18-9-12-21(28)13-10-18)24(30-26(32)29-22)19-6-2-1-3-7-19/h1-10,12-13,15,23-24H,11,14,16H2,(H,30,32).
What are the key properties of (4-fluorophenyl)methyl 4-[2-(3-chlorophenyl)ethyl]-2-oxo-6-phenyl-5,6-dihydro-1H-pyrimidine-5-carboxylate?
(4-fluorophenyl)methyl 4-[2-(3-chlorophenyl)ethyl]-2-oxo-6-phenyl-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 (4-fluorophenyl)methyl 4-[2-(3-chlorophenyl)ethyl]-2-oxo-6-phenyl-5,6-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 90782553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).