7-methyl-1H-pyrimido[4,5-b]quinoline-2,4-dione

C12H9N3O2 — CID 71476459

IUPAC7-methyl-1H-pyrimido[4,5-b]quinoline-2,4-dione
SMILESCc1ccc2nc3[nH]c(=O)[nH]c(=O)c3cc2c1
InChIInChI=1S/C12H9N3O2/c1-6-2-3-9-7(4-6)5-8-10(13-9)14-12(17)15-11(8)16/h2-5H,1H3,(H2,13,14,15,16,17)
InChIKeyUAPMVHCHTOAGDT-UHFFFAOYSA-N
MW227.22 g/mol
LogP1.07
Rot. Bonds

About 7-methyl-1H-pyrimido[4,5-b]quinoline-2,4-dione

7-methyl-1H-pyrimido[4,5-b]quinoline-2,4-dione (PubChem CID 71476459) has the molecular formula C12H9N3O2 and a molecular weight of 227.22 g/mol. Its IUPAC name is 7-methyl-1H-pyrimido[4,5-b]quinoline-2,4-dione.

Molecular Properties

Compound Name7-methyl-1H-pyrimido[4,5-b]quinoline-2,4-dione
PubChem CID71476459
Molecular FormulaC12H9N3O2
Molecular Weight227.22 g/mol
Exact Mass227.07
IUPAC Name7-methyl-1H-pyrimido[4,5-b]quinoline-2,4-dione
SMILESCc1ccc2nc3[nH]c(=O)[nH]c(=O)c3cc2c1
InChIInChI=1S/C12H9N3O2/c1-6-2-3-9-7(4-6)5-8-10(13-9)14-12(17)15-11(8)16/h2-5H,1H3,(H2,13,14,15,16,17)
InChIKeyUAPMVHCHTOAGDT-UHFFFAOYSA-N
XLogP1.07
TPSA78.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.22
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 7-methyl-1H-pyrimido[4,5-b]quinoline-2,4-dione?
The IUPAC name of 7-methyl-1H-pyrimido[4,5-b]quinoline-2,4-dione (CID 71476459) is 7-methyl-1H-pyrimido[4,5-b]quinoline-2,4-dione.
What is the SMILES notation for 7-methyl-1H-pyrimido[4,5-b]quinoline-2,4-dione?
The canonical SMILES for 7-methyl-1H-pyrimido[4,5-b]quinoline-2,4-dione is Cc1ccc2nc3[nH]c(=O)[nH]c(=O)c3cc2c1.
What is the InChIKey of 7-methyl-1H-pyrimido[4,5-b]quinoline-2,4-dione?
The InChIKey is UAPMVHCHTOAGDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N3O2/c1-6-2-3-9-7(4-6)5-8-10(13-9)14-12(17)15-11(8)16/h2-5H,1H3,(H2,13,14,15,16,17).
What are the key properties of 7-methyl-1H-pyrimido[4,5-b]quinoline-2,4-dione?
7-methyl-1H-pyrimido[4,5-b]quinoline-2,4-dione has a molecular weight of 227.22 g/mol, XLogP of 1.07, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-1H-pyrimido[4,5-b]quinoline-2,4-dione is sourced from PubChem (CID 71476459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).