cyclohexylmethyl (4S)-4-(3-benzoyloxyphenyl)-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C27H30N2O5 — CID 46194070

About cyclohexylmethyl (4S)-4-(3-benzoyloxyphenyl)-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

cyclohexylmethyl (4S)-4-(3-benzoyloxyphenyl)-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 46194070) has the molecular formula C27H30N2O5 and a molecular weight of 462.55 g/mol. Its IUPAC name is cyclohexylmethyl (4S)-4-(3-benzoyloxyphenyl)-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: cyclohexylmethyl (4S)-4-(3-benzoyloxyphenyl)-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
• PubChem CID: 46194070
• Molecular Formula: C27H30N2O5
• Molecular Weight: 462.55 g/mol
• Exact Mass: 462.22
• IUPAC Name: cyclohexylmethyl (4S)-4-(3-benzoyloxyphenyl)-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
• SMILES: CCC1=C(C(=O)OCC2CCCCC2)[C@H](c2cccc(OC(=O)c3ccccc3)c2)NC(=O)N1
• InChI: InChI=1S/C27H30N2O5/c1-2-22-23(26(31)33-17-18-10-5-3-6-11-18)24(29-27(32)28-22)20-14-9-15-21(16-20)34-25(30)19-12-7-4-8-13-19/h4,7-9,12-16,18,24H,2-3,5-6,10-11,17H2,1H3,(H2,28,29,32)/t24-/m0/s1
• InChIKey: XYMUPKVAWLGNDL-DEOSSOPVSA-N
• XLogP: 5.05
• TPSA: 93.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.55
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of cyclohexylmethyl (4S)-4-(3-benzoyloxyphenyl)-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The IUPAC name of cyclohexylmethyl (4S)-4-(3-benzoyloxyphenyl)-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 46194070) is cyclohexylmethyl (4S)-4-(3-benzoyloxyphenyl)-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

What is the SMILES notation for cyclohexylmethyl (4S)-4-(3-benzoyloxyphenyl)-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The canonical SMILES for cyclohexylmethyl (4S)-4-(3-benzoyloxyphenyl)-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCC1=C(C(=O)OCC2CCCCC2)[C@H](c2cccc(OC(=O)c3ccccc3)c2)NC(=O)N1.

What is the InChIKey of cyclohexylmethyl (4S)-4-(3-benzoyloxyphenyl)-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The InChIKey is XYMUPKVAWLGNDL-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H30N2O5/c1-2-22-23(26(31)33-17-18-10-5-3-6-11-18)24(29-27(32)28-22)20-14-9-15-21(16-20)34-25(30)19-12-7-4-8-13-19/h4,7-9,12-16,18,24H,2-3,5-6,10-11,17H2,1H3,(H2,28,29,32)/t24-/m0/s1.

What are the key properties of cyclohexylmethyl (4S)-4-(3-benzoyloxyphenyl)-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?

cyclohexylmethyl (4S)-4-(3-benzoyloxyphenyl)-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 462.55 g/mol, XLogP of 5.05, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for cyclohexylmethyl (4S)-4-(3-benzoyloxyphenyl)-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 46194070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).