10-ethyl-1H-pyrimido[4,5-b]quinoline-2,4,8-trione

C13H11N3O3 — CID 71421175

IUPAC10-ethyl-1H-pyrimido[4,5-b]quinoline-2,4,8-trione
SMILESCCn1c2cc(=O)ccc-2cc2c(=O)[nH]c(=O)[nH]c21
InChIInChI=1S/C13H11N3O3/c1-2-16-10-6-8(17)4-3-7(10)5-9-11(16)14-13(19)15-12(9)18/h3-6H,2H2,1H3,(H2,14,15,18,19)
InChIKeyMBTIRBVOZNMJGS-UHFFFAOYSA-N
MW257.25 g/mol
LogP0.50
Rot. Bonds1

About 10-ethyl-1H-pyrimido[4,5-b]quinoline-2,4,8-trione

10-ethyl-1H-pyrimido[4,5-b]quinoline-2,4,8-trione (PubChem CID 71421175) has the molecular formula C13H11N3O3 and a molecular weight of 257.25 g/mol. Its IUPAC name is 10-ethyl-1H-pyrimido[4,5-b]quinoline-2,4,8-trione.

Molecular Properties

Compound Name10-ethyl-1H-pyrimido[4,5-b]quinoline-2,4,8-trione
PubChem CID71421175
Molecular FormulaC13H11N3O3
Molecular Weight257.25 g/mol
Exact Mass257.08
IUPAC Name10-ethyl-1H-pyrimido[4,5-b]quinoline-2,4,8-trione
SMILESCCn1c2cc(=O)ccc-2cc2c(=O)[nH]c(=O)[nH]c21
InChIInChI=1S/C13H11N3O3/c1-2-16-10-6-8(17)4-3-7(10)5-9-11(16)14-13(19)15-12(9)18/h3-6H,2H2,1H3,(H2,14,15,18,19)
InChIKeyMBTIRBVOZNMJGS-UHFFFAOYSA-N
XLogP0.50
TPSA87.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.25
LogP ≤ 50.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 10-ethyl-1H-pyrimido[4,5-b]quinoline-2,4,8-trione?
The IUPAC name of 10-ethyl-1H-pyrimido[4,5-b]quinoline-2,4,8-trione (CID 71421175) is 10-ethyl-1H-pyrimido[4,5-b]quinoline-2,4,8-trione.
What is the SMILES notation for 10-ethyl-1H-pyrimido[4,5-b]quinoline-2,4,8-trione?
The canonical SMILES for 10-ethyl-1H-pyrimido[4,5-b]quinoline-2,4,8-trione is CCn1c2cc(=O)ccc-2cc2c(=O)[nH]c(=O)[nH]c21.
What is the InChIKey of 10-ethyl-1H-pyrimido[4,5-b]quinoline-2,4,8-trione?
The InChIKey is MBTIRBVOZNMJGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O3/c1-2-16-10-6-8(17)4-3-7(10)5-9-11(16)14-13(19)15-12(9)18/h3-6H,2H2,1H3,(H2,14,15,18,19).
What are the key properties of 10-ethyl-1H-pyrimido[4,5-b]quinoline-2,4,8-trione?
10-ethyl-1H-pyrimido[4,5-b]quinoline-2,4,8-trione has a molecular weight of 257.25 g/mol, XLogP of 0.50, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-ethyl-1H-pyrimido[4,5-b]quinoline-2,4,8-trione is sourced from PubChem (CID 71421175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).