ethyl 4-ethyl-2-oxo-6-[(2-oxochromene-3-carbonyl)oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate

C20H20N2O7 — CID 42888283

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

ethyl 4-ethyl-2-oxo-6-[(2-oxochromene-3-carbonyl)oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 42888283) has the molecular formula C20H20N2O7 and a molecular weight of 400.39 g/mol. Its IUPAC name is ethyl 4-ethyl-2-oxo-6-[(2-oxochromene-3-carbonyl)oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-ethyl-2-oxo-6-[(2-oxochromene-3-carbonyl)oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
• PubChem CID: 42888283
• Molecular Formula: C20H20N2O7
• Molecular Weight: 400.39 g/mol
• Exact Mass: 400.13
• IUPAC Name: ethyl 4-ethyl-2-oxo-6-[(2-oxochromene-3-carbonyl)oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
• SMILES: CCOC(=O)C1=C(COC(=O)c2cc3ccccc3oc2=O)NC(=O)NC1CC
• InChI: InChI=1S/C20H20N2O7/c1-3-13-16(19(25)27-4-2)14(22-20(26)21-13)10-28-17(23)12-9-11-7-5-6-8-15(11)29-18(12)24/h5-9,13H,3-4,10H2,1-2H3,(H2,21,22,26)
• InChIKey: SSYFSUANYWKGOL-UHFFFAOYSA-N
• XLogP: 1.86
• TPSA: 123.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	400.39
LogP ≤ 5	1.86
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 4-ethyl-2-oxo-6-[(2-oxochromene-3-carbonyl)oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The IUPAC name of ethyl 4-ethyl-2-oxo-6-[(2-oxochromene-3-carbonyl)oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 42888283) is ethyl 4-ethyl-2-oxo-6-[(2-oxochromene-3-carbonyl)oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate.

What is the SMILES notation for ethyl 4-ethyl-2-oxo-6-[(2-oxochromene-3-carbonyl)oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The canonical SMILES for ethyl 4-ethyl-2-oxo-6-[(2-oxochromene-3-carbonyl)oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(COC(=O)c2cc3ccccc3oc2=O)NC(=O)NC1CC.

What is the InChIKey of ethyl 4-ethyl-2-oxo-6-[(2-oxochromene-3-carbonyl)oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The InChIKey is SSYFSUANYWKGOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O7/c1-3-13-16(19(25)27-4-2)14(22-20(26)21-13)10-28-17(23)12-9-11-7-5-6-8-15(11)29-18(12)24/h5-9,13H,3-4,10H2,1-2H3,(H2,21,22,26).

What are the key properties of ethyl 4-ethyl-2-oxo-6-[(2-oxochromene-3-carbonyl)oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate?

ethyl 4-ethyl-2-oxo-6-[(2-oxochromene-3-carbonyl)oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 400.39 g/mol, XLogP of 1.86, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-ethyl-2-oxo-6-[(2-oxochromene-3-carbonyl)oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 42888283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).