ethyl 2-oxo-6-pyrimidin-5-ylchromene-3-carboxylate

C16H12N2O4 — CID 46229575

IUPACethyl 2-oxo-6-pyrimidin-5-ylchromene-3-carboxylate
SMILESCCOC(=O)c1cc2cc(-c3cncnc3)ccc2oc1=O
InChIInChI=1S/C16H12N2O4/c1-2-21-15(19)13-6-11-5-10(12-7-17-9-18-8-12)3-4-14(11)22-16(13)20/h3-9H,2H2,1H3
InChIKeyBXXQGXXJEZGZES-UHFFFAOYSA-N
MW296.28 g/mol
LogP2.43
Rot. Bonds3

About ethyl 2-oxo-6-pyrimidin-5-ylchromene-3-carboxylate

ethyl 2-oxo-6-pyrimidin-5-ylchromene-3-carboxylate (PubChem CID 46229575) has the molecular formula C16H12N2O4 and a molecular weight of 296.28 g/mol. Its IUPAC name is ethyl 2-oxo-6-pyrimidin-5-ylchromene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-oxo-6-pyrimidin-5-ylchromene-3-carboxylate
PubChem CID46229575
Molecular FormulaC16H12N2O4
Molecular Weight296.28 g/mol
Exact Mass296.08
IUPAC Nameethyl 2-oxo-6-pyrimidin-5-ylchromene-3-carboxylate
SMILESCCOC(=O)c1cc2cc(-c3cncnc3)ccc2oc1=O
InChIInChI=1S/C16H12N2O4/c1-2-21-15(19)13-6-11-5-10(12-7-17-9-18-8-12)3-4-14(11)22-16(13)20/h3-9H,2H2,1H3
InChIKeyBXXQGXXJEZGZES-UHFFFAOYSA-N
XLogP2.43
TPSA82.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.28
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 6-bromo-2-oxochromene-3-carboxylate
CID 691747
ethyl 7-(4-methylphenyl)-2-oxochromene-3-carboxylate
CID 50994673
ethyl 2-oxo-6-(trifluoromethoxy)chromene-3-carboxylate
CID 10335058
ethyl 6-[(4-chlorophenyl)diazenyl]-2-oxochromene-3-carboxylate
CID 132538049
2-(6-methyl-2-oxochromene-3-carbonyl)oxyacetate
CID 170530300
ethyl 4-pyrimidin-5-ylbenzoate
CID 12946641
ethyl 7-nitro-2-oxochromene-3-carboxylate
CID 3027556
ethyl 7-acetyloxy-2-oxochromene-3-carboxylate
CID 688600
ethyl 7-(ethylamino)-6-methyl-2-oxochromene-3-carboxylate
CID 12792494
4-[7-(diethylamino)-3-ethoxycarbonyl-2-oxochromen-6-yl]benzoic acid
CID 102276209
ethyl 7-(1-benzofuran-2-carbonyloxy)-2-oxochromene-3-carboxylate
CID 19189332
ethyl 7-(3-chloropropoxy)-2-oxochromene-3-carboxylate
CID 168865434

Frequently Asked Questions

What is the IUPAC name of ethyl 2-oxo-6-pyrimidin-5-ylchromene-3-carboxylate?
The IUPAC name of ethyl 2-oxo-6-pyrimidin-5-ylchromene-3-carboxylate (CID 46229575) is ethyl 2-oxo-6-pyrimidin-5-ylchromene-3-carboxylate.
What is the SMILES notation for ethyl 2-oxo-6-pyrimidin-5-ylchromene-3-carboxylate?
The canonical SMILES for ethyl 2-oxo-6-pyrimidin-5-ylchromene-3-carboxylate is CCOC(=O)c1cc2cc(-c3cncnc3)ccc2oc1=O.
What is the InChIKey of ethyl 2-oxo-6-pyrimidin-5-ylchromene-3-carboxylate?
The InChIKey is BXXQGXXJEZGZES-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O4/c1-2-21-15(19)13-6-11-5-10(12-7-17-9-18-8-12)3-4-14(11)22-16(13)20/h3-9H,2H2,1H3.
What are the key properties of ethyl 2-oxo-6-pyrimidin-5-ylchromene-3-carboxylate?
ethyl 2-oxo-6-pyrimidin-5-ylchromene-3-carboxylate has a molecular weight of 296.28 g/mol, XLogP of 2.43, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-oxo-6-pyrimidin-5-ylchromene-3-carboxylate is sourced from PubChem (CID 46229575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).