2-phenylethyl 4-(4-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C20H19FN2O3 — CID 2855231

IUPAC2-phenylethyl 4-(4-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCC1=C(C(=O)OCCc2ccccc2)C(c2ccc(F)cc2)NC(=O)N1
InChIInChI=1S/C20H19FN2O3/c1-13-17(19(24)26-12-11-14-5-3-2-4-6-14)18(23-20(25)22-13)15-7-9-16(21)10-8-15/h2-10,18H,11-12H2,1H3,(H2,22,23,25)
InChIKeyNNAMFJYNIMWPJW-UHFFFAOYSA-N
MW354.38 g/mol
LogP3.24
Rot. Bonds5

About 2-phenylethyl 4-(4-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

2-phenylethyl 4-(4-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 2855231) has the molecular formula C20H19FN2O3 and a molecular weight of 354.38 g/mol. Its IUPAC name is 2-phenylethyl 4-(4-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Name2-phenylethyl 4-(4-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID2855231
Molecular FormulaC20H19FN2O3
Molecular Weight354.38 g/mol
Exact Mass354.14
IUPAC Name2-phenylethyl 4-(4-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCC1=C(C(=O)OCCc2ccccc2)C(c2ccc(F)cc2)NC(=O)N1
InChIInChI=1S/C20H19FN2O3/c1-13-17(19(24)26-12-11-14-5-3-2-4-6-14)18(23-20(25)22-13)15-7-9-16(21)10-8-15/h2-10,18H,11-12H2,1H3,(H2,22,23,25)
InChIKeyNNAMFJYNIMWPJW-UHFFFAOYSA-N
XLogP3.24
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.38
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-phenylethyl 4-(4-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of 2-phenylethyl 4-(4-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 2855231) is 2-phenylethyl 4-(4-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for 2-phenylethyl 4-(4-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for 2-phenylethyl 4-(4-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CC1=C(C(=O)OCCc2ccccc2)C(c2ccc(F)cc2)NC(=O)N1.
What is the InChIKey of 2-phenylethyl 4-(4-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is NNAMFJYNIMWPJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN2O3/c1-13-17(19(24)26-12-11-14-5-3-2-4-6-14)18(23-20(25)22-13)15-7-9-16(21)10-8-15/h2-10,18H,11-12H2,1H3,(H2,22,23,25).
What are the key properties of 2-phenylethyl 4-(4-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
2-phenylethyl 4-(4-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 354.38 g/mol, XLogP of 3.24, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylethyl 4-(4-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 2855231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).