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

C20H19FN2O3 — CID 7028692

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

2-phenylethyl (4S)-4-(4-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 7028692) has the molecular formula C20H19FN2O3 and a molecular weight of 354.38 g/mol. Its IUPAC name is 2-phenylethyl (4S)-4-(4-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: 2-phenylethyl (4S)-4-(4-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
• PubChem CID: 7028692
• Molecular Formula: C20H19FN2O3
• Molecular Weight: 354.38 g/mol
• Exact Mass: 354.14
• IUPAC Name: 2-phenylethyl (4S)-4-(4-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
• SMILES: CC1=C(C(=O)OCCc2ccccc2)[C@H](c2ccc(F)cc2)NC(=O)N1
• InChI: 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)/t18-/m0/s1
• InChIKey: NNAMFJYNIMWPJW-SFHVURJKSA-N
• XLogP: 3.24
• TPSA: 67.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	354.38
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2-phenylethyl (4S)-4-(4-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The IUPAC name of 2-phenylethyl (4S)-4-(4-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 7028692) is 2-phenylethyl (4S)-4-(4-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

What is the SMILES notation for 2-phenylethyl (4S)-4-(4-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The canonical SMILES for 2-phenylethyl (4S)-4-(4-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CC1=C(C(=O)OCCc2ccccc2)[C@H](c2ccc(F)cc2)NC(=O)N1.

What is the InChIKey of 2-phenylethyl (4S)-4-(4-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The InChIKey is NNAMFJYNIMWPJW-SFHVURJKSA-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)/t18-/m0/s1.

What are the key properties of 2-phenylethyl (4S)-4-(4-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?

2-phenylethyl (4S)-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 (4S)-4-(4-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 7028692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).