ethyl (4S)-4-ethyl-6-[(2-naphthalen-2-ylacetyl)oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C22H24N2O5 — CID 7828669

IUPACethyl (4S)-4-ethyl-6-[(2-naphthalen-2-ylacetyl)oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(COC(=O)Cc2ccc3ccccc3c2)NC(=O)N[C@H]1CC
InChIInChI=1S/C22H24N2O5/c1-3-17-20(21(26)28-4-2)18(24-22(27)23-17)13-29-19(25)12-14-9-10-15-7-5-6-8-16(15)11-14/h5-11,17H,3-4,12-13H2,1-2H3,(H2,23,24,27)/t17-/m0/s1
InChIKeyZVAXDQZIRMSJBY-KRWDZBQOSA-N
MW396.44 g/mol
LogP2.83
Rot. Bonds7

About ethyl (4S)-4-ethyl-6-[(2-naphthalen-2-ylacetyl)oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl (4S)-4-ethyl-6-[(2-naphthalen-2-ylacetyl)oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 7828669) has the molecular formula C22H24N2O5 and a molecular weight of 396.44 g/mol. Its IUPAC name is ethyl (4S)-4-ethyl-6-[(2-naphthalen-2-ylacetyl)oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl (4S)-4-ethyl-6-[(2-naphthalen-2-ylacetyl)oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID7828669
Molecular FormulaC22H24N2O5
Molecular Weight396.44 g/mol
Exact Mass396.17
IUPAC Nameethyl (4S)-4-ethyl-6-[(2-naphthalen-2-ylacetyl)oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(COC(=O)Cc2ccc3ccccc3c2)NC(=O)N[C@H]1CC
InChIInChI=1S/C22H24N2O5/c1-3-17-20(21(26)28-4-2)18(24-22(27)23-17)13-29-19(25)12-14-9-10-15-7-5-6-8-16(15)11-14/h5-11,17H,3-4,12-13H2,1-2H3,(H2,23,24,27)/t17-/m0/s1
InChIKeyZVAXDQZIRMSJBY-KRWDZBQOSA-N
XLogP2.83
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.44
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl (4S)-4-ethyl-6-[(2-naphthalen-2-ylacetyl)oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl (4S)-4-ethyl-6-[(2-naphthalen-2-ylacetyl)oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 7828669) is ethyl (4S)-4-ethyl-6-[(2-naphthalen-2-ylacetyl)oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl (4S)-4-ethyl-6-[(2-naphthalen-2-ylacetyl)oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl (4S)-4-ethyl-6-[(2-naphthalen-2-ylacetyl)oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(COC(=O)Cc2ccc3ccccc3c2)NC(=O)N[C@H]1CC.
What is the InChIKey of ethyl (4S)-4-ethyl-6-[(2-naphthalen-2-ylacetyl)oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is ZVAXDQZIRMSJBY-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H24N2O5/c1-3-17-20(21(26)28-4-2)18(24-22(27)23-17)13-29-19(25)12-14-9-10-15-7-5-6-8-16(15)11-14/h5-11,17H,3-4,12-13H2,1-2H3,(H2,23,24,27)/t17-/m0/s1.
What are the key properties of ethyl (4S)-4-ethyl-6-[(2-naphthalen-2-ylacetyl)oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl (4S)-4-ethyl-6-[(2-naphthalen-2-ylacetyl)oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 396.44 g/mol, XLogP of 2.83, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S)-4-ethyl-6-[(2-naphthalen-2-ylacetyl)oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 7828669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).