ethyl 6-[3-(4,7-dimethyl-2-oxochromen-3-yl)propanoyloxymethyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C24H28N2O7 — CID 42922428

About ethyl 6-[3-(4,7-dimethyl-2-oxochromen-3-yl)propanoyloxymethyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl 6-[3-(4,7-dimethyl-2-oxochromen-3-yl)propanoyloxymethyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 42922428) has the molecular formula C24H28N2O7 and a molecular weight of 456.50 g/mol. Its IUPAC name is ethyl 6-[3-(4,7-dimethyl-2-oxochromen-3-yl)propanoyloxymethyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 6-[3-(4,7-dimethyl-2-oxochromen-3-yl)propanoyloxymethyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
• PubChem CID: 42922428
• Molecular Formula: C24H28N2O7
• Molecular Weight: 456.50 g/mol
• Exact Mass: 456.19
• IUPAC Name: ethyl 6-[3-(4,7-dimethyl-2-oxochromen-3-yl)propanoyloxymethyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
• SMILES: CCOC(=O)C1=C(COC(=O)CCc2c(C)c3ccc(C)cc3oc2=O)NC(=O)NC1CC
• InChI: InChI=1S/C24H28N2O7/c1-5-17-21(23(29)31-6-2)18(26-24(30)25-17)12-32-20(27)10-9-16-14(4)15-8-7-13(3)11-19(15)33-22(16)28/h7-8,11,17H,5-6,9-10,12H2,1-4H3,(H2,25,26,30)
• InChIKey: RTTBNOFLKXMKDU-UHFFFAOYSA-N
• XLogP: 2.79
• TPSA: 123.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	456.50
LogP ≤ 5	2.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[3-(4,7-dimethyl-2-oxochromen-3-yl)propanoyloxymethyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The IUPAC name of ethyl 6-[3-(4,7-dimethyl-2-oxochromen-3-yl)propanoyloxymethyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 42922428) is ethyl 6-[3-(4,7-dimethyl-2-oxochromen-3-yl)propanoyloxymethyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

What is the SMILES notation for ethyl 6-[3-(4,7-dimethyl-2-oxochromen-3-yl)propanoyloxymethyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The canonical SMILES for ethyl 6-[3-(4,7-dimethyl-2-oxochromen-3-yl)propanoyloxymethyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(COC(=O)CCc2c(C)c3ccc(C)cc3oc2=O)NC(=O)NC1CC.

What is the InChIKey of ethyl 6-[3-(4,7-dimethyl-2-oxochromen-3-yl)propanoyloxymethyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The InChIKey is RTTBNOFLKXMKDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O7/c1-5-17-21(23(29)31-6-2)18(26-24(30)25-17)12-32-20(27)10-9-16-14(4)15-8-7-13(3)11-19(15)33-22(16)28/h7-8,11,17H,5-6,9-10,12H2,1-4H3,(H2,25,26,30).

What are the key properties of ethyl 6-[3-(4,7-dimethyl-2-oxochromen-3-yl)propanoyloxymethyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?

ethyl 6-[3-(4,7-dimethyl-2-oxochromen-3-yl)propanoyloxymethyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 456.50 g/mol, XLogP of 2.79, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 6-[3-(4,7-dimethyl-2-oxochromen-3-yl)propanoyloxymethyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 42922428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).