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

C27H25FN2O3 — CID 90754607

IUPACbenzyl 4-[2-(4-fluorophenyl)ethyl]-6-(4-methylphenyl)-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
SMILESCc1ccc(C2NC(=O)N=C(CCc3ccc(F)cc3)C2C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C27H25FN2O3/c1-18-7-12-21(13-8-18)25-24(26(31)33-17-20-5-3-2-4-6-20)23(29-27(32)30-25)16-11-19-9-14-22(28)15-10-19/h2-10,12-15,24-25H,11,16-17H2,1H3,(H,30,32)
InChIKeyAPFRJLJTUMRRHC-UHFFFAOYSA-N
MW444.51 g/mol
LogP5.33
Rot. Bonds7

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

benzyl 4-[2-(4-fluorophenyl)ethyl]-6-(4-methylphenyl)-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 90754607) has the molecular formula C27H25FN2O3 and a molecular weight of 444.51 g/mol. Its IUPAC name is benzyl 4-[2-(4-fluorophenyl)ethyl]-6-(4-methylphenyl)-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[2-(4-fluorophenyl)ethyl]-6-(4-methylphenyl)-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID90754607
Molecular FormulaC27H25FN2O3
Molecular Weight444.51 g/mol
Exact Mass444.18
IUPAC Namebenzyl 4-[2-(4-fluorophenyl)ethyl]-6-(4-methylphenyl)-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
SMILESCc1ccc(C2NC(=O)N=C(CCc3ccc(F)cc3)C2C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C27H25FN2O3/c1-18-7-12-21(13-8-18)25-24(26(31)33-17-20-5-3-2-4-6-20)23(29-27(32)30-25)16-11-19-9-14-22(28)15-10-19/h2-10,12-15,24-25H,11,16-17H2,1H3,(H,30,32)
InChIKeyAPFRJLJTUMRRHC-UHFFFAOYSA-N
XLogP5.33
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.51
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of benzyl 4-[2-(4-fluorophenyl)ethyl]-6-(4-methylphenyl)-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of benzyl 4-[2-(4-fluorophenyl)ethyl]-6-(4-methylphenyl)-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate (CID 90754607) is benzyl 4-[2-(4-fluorophenyl)ethyl]-6-(4-methylphenyl)-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for benzyl 4-[2-(4-fluorophenyl)ethyl]-6-(4-methylphenyl)-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for benzyl 4-[2-(4-fluorophenyl)ethyl]-6-(4-methylphenyl)-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate is Cc1ccc(C2NC(=O)N=C(CCc3ccc(F)cc3)C2C(=O)OCc2ccccc2)cc1.
What is the InChIKey of benzyl 4-[2-(4-fluorophenyl)ethyl]-6-(4-methylphenyl)-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is APFRJLJTUMRRHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN2O3/c1-18-7-12-21(13-8-18)25-24(26(31)33-17-20-5-3-2-4-6-20)23(29-27(32)30-25)16-11-19-9-14-22(28)15-10-19/h2-10,12-15,24-25H,11,16-17H2,1H3,(H,30,32).
What are the key properties of benzyl 4-[2-(4-fluorophenyl)ethyl]-6-(4-methylphenyl)-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate?
benzyl 4-[2-(4-fluorophenyl)ethyl]-6-(4-methylphenyl)-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 444.51 g/mol, XLogP of 5.33, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[2-(4-fluorophenyl)ethyl]-6-(4-methylphenyl)-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 90754607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).