ethyl 4-oxo-3H-pyrimido[4,5-b]quinoline-2-carboxylate

C14H11N3O3 — CID 135765023

IUPACethyl 4-oxo-3H-pyrimido[4,5-b]quinoline-2-carboxylate
SMILESCCOC(=O)c1nc2nc3ccccc3cc2c(=O)[nH]1
InChIInChI=1S/C14H11N3O3/c1-2-20-14(19)12-16-11-9(13(18)17-12)7-8-5-3-4-6-10(8)15-11/h3-7H,2H2,1H3,(H,15,16,17,18)
InChIKeyJBRDALJZMUEMPV-UHFFFAOYSA-N
MW269.26 g/mol
LogP1.65
Rot. Bonds2

About ethyl 4-oxo-3H-pyrimido[4,5-b]quinoline-2-carboxylate

ethyl 4-oxo-3H-pyrimido[4,5-b]quinoline-2-carboxylate (PubChem CID 135765023) has the molecular formula C14H11N3O3 and a molecular weight of 269.26 g/mol. Its IUPAC name is ethyl 4-oxo-3H-pyrimido[4,5-b]quinoline-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-oxo-3H-pyrimido[4,5-b]quinoline-2-carboxylate
PubChem CID135765023
Molecular FormulaC14H11N3O3
Molecular Weight269.26 g/mol
Exact Mass269.08
IUPAC Nameethyl 4-oxo-3H-pyrimido[4,5-b]quinoline-2-carboxylate
SMILESCCOC(=O)c1nc2nc3ccccc3cc2c(=O)[nH]1
InChIInChI=1S/C14H11N3O3/c1-2-20-14(19)12-16-11-9(13(18)17-12)7-8-5-3-4-6-10(8)15-11/h3-7H,2H2,1H3,(H,15,16,17,18)
InChIKeyJBRDALJZMUEMPV-UHFFFAOYSA-N
XLogP1.65
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.26
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

2-methyl-3H-pyrimido[4,5-b]quinolin-4-one
CID 135436386
ethyl 6-bromo-4-oxo-3H-quinazoline-2-carboxylate
CID 135726667
bis(ethyl 7-hydroxy-8-methoxy-4-oxo-3H-pyrimido[4,5-b]quinoline-2-carboxylate);bis(2,2,2-trifluoroacetic acid);hydrate
CID 137195897
ethyl 4-oxo-6-phenyl-3H-thieno[3,2-d]pyrimidine-2-carboxylate
CID 135518168
2-phenyl-3H-pyrimido[4,5-b]quinolin-4-one
CID 135603555
ethyl 4-iodo-1H-benzimidazole-2-carboxylate
CID 131472468
ethyl 7-methyl-1H-imidazo[4,5-b]pyridine-2-carboxylate
CID 63723819
2-aminoquinoline-3-carboxylic acid;ethyl 2-aminoquinoline-3-carboxylate
CID 161289500
ethyl 5-benzyl-6-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxylate
CID 59298640
ethyl 3-methyl-1-oxo-2H-isoquinoline-4-carboxylate
CID 12677994
ethyl 4-fluoroquinoline-2-carboxylate
CID 125473134
diethyl 2-oxo-1H-quinoline-3,8-dicarboxylate
CID 6501538

Frequently Asked Questions

What is the IUPAC name of ethyl 4-oxo-3H-pyrimido[4,5-b]quinoline-2-carboxylate?
The IUPAC name of ethyl 4-oxo-3H-pyrimido[4,5-b]quinoline-2-carboxylate (CID 135765023) is ethyl 4-oxo-3H-pyrimido[4,5-b]quinoline-2-carboxylate.
What is the SMILES notation for ethyl 4-oxo-3H-pyrimido[4,5-b]quinoline-2-carboxylate?
The canonical SMILES for ethyl 4-oxo-3H-pyrimido[4,5-b]quinoline-2-carboxylate is CCOC(=O)c1nc2nc3ccccc3cc2c(=O)[nH]1.
What is the InChIKey of ethyl 4-oxo-3H-pyrimido[4,5-b]quinoline-2-carboxylate?
The InChIKey is JBRDALJZMUEMPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3O3/c1-2-20-14(19)12-16-11-9(13(18)17-12)7-8-5-3-4-6-10(8)15-11/h3-7H,2H2,1H3,(H,15,16,17,18).
What are the key properties of ethyl 4-oxo-3H-pyrimido[4,5-b]quinoline-2-carboxylate?
ethyl 4-oxo-3H-pyrimido[4,5-b]quinoline-2-carboxylate has a molecular weight of 269.26 g/mol, XLogP of 1.65, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-oxo-3H-pyrimido[4,5-b]quinoline-2-carboxylate is sourced from PubChem (CID 135765023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).