3-benzyl-2,10-dimethylpyrimido[4,5-b]quinoline-4,5-dione

C20H17N3O2 — CID 7646754

IUPAC3-benzyl-2,10-dimethylpyrimido[4,5-b]quinoline-4,5-dione
SMILESCc1nc2c(c(=O)c3ccccc3n2C)c(=O)n1Cc1ccccc1
InChIInChI=1S/C20H17N3O2/c1-13-21-19-17(18(24)15-10-6-7-11-16(15)22(19)2)20(25)23(13)12-14-8-4-3-5-9-14/h3-11H,12H2,1-2H3
InChIKeyJMFKZAYEBNAGIF-UHFFFAOYSA-N
MW331.38 g/mol
LogP2.61
Rot. Bonds2

About 3-benzyl-2,10-dimethylpyrimido[4,5-b]quinoline-4,5-dione

3-benzyl-2,10-dimethylpyrimido[4,5-b]quinoline-4,5-dione (PubChem CID 7646754) has the molecular formula C20H17N3O2 and a molecular weight of 331.38 g/mol. Its IUPAC name is 3-benzyl-2,10-dimethylpyrimido[4,5-b]quinoline-4,5-dione.

Molecular Properties

Compound Name3-benzyl-2,10-dimethylpyrimido[4,5-b]quinoline-4,5-dione
PubChem CID7646754
Molecular FormulaC20H17N3O2
Molecular Weight331.38 g/mol
Exact Mass331.13
IUPAC Name3-benzyl-2,10-dimethylpyrimido[4,5-b]quinoline-4,5-dione
SMILESCc1nc2c(c(=O)c3ccccc3n2C)c(=O)n1Cc1ccccc1
InChIInChI=1S/C20H17N3O2/c1-13-21-19-17(18(24)15-10-6-7-11-16(15)22(19)2)20(25)23(13)12-14-8-4-3-5-9-14/h3-11H,12H2,1-2H3
InChIKeyJMFKZAYEBNAGIF-UHFFFAOYSA-N
XLogP2.61
TPSA56.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.38
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 3-benzyl-2,10-dimethylpyrimido[4,5-b]quinoline-4,5-dione?
The IUPAC name of 3-benzyl-2,10-dimethylpyrimido[4,5-b]quinoline-4,5-dione (CID 7646754) is 3-benzyl-2,10-dimethylpyrimido[4,5-b]quinoline-4,5-dione.
What is the SMILES notation for 3-benzyl-2,10-dimethylpyrimido[4,5-b]quinoline-4,5-dione?
The canonical SMILES for 3-benzyl-2,10-dimethylpyrimido[4,5-b]quinoline-4,5-dione is Cc1nc2c(c(=O)c3ccccc3n2C)c(=O)n1Cc1ccccc1.
What is the InChIKey of 3-benzyl-2,10-dimethylpyrimido[4,5-b]quinoline-4,5-dione?
The InChIKey is JMFKZAYEBNAGIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O2/c1-13-21-19-17(18(24)15-10-6-7-11-16(15)22(19)2)20(25)23(13)12-14-8-4-3-5-9-14/h3-11H,12H2,1-2H3.
What are the key properties of 3-benzyl-2,10-dimethylpyrimido[4,5-b]quinoline-4,5-dione?
3-benzyl-2,10-dimethylpyrimido[4,5-b]quinoline-4,5-dione has a molecular weight of 331.38 g/mol, XLogP of 2.61, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-2,10-dimethylpyrimido[4,5-b]quinoline-4,5-dione is sourced from PubChem (CID 7646754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).