10-(2,5-dimethylphenyl)-3-methylpyrimido[4,5-b]quinoline-2,4-dione

C20H17N3O2 — CID 950772

IUPAC10-(2,5-dimethylphenyl)-3-methylpyrimido[4,5-b]quinoline-2,4-dione
SMILESCc1ccc(C)c(-n2c3nc(=O)n(C)c(=O)c-3cc3ccccc32)c1
InChIInChI=1S/C20H17N3O2/c1-12-8-9-13(2)17(10-12)23-16-7-5-4-6-14(16)11-15-18(23)21-20(25)22(3)19(15)24/h4-11H,1-3H3
InChIKeyPAHAEQHYHDDWHL-UHFFFAOYSA-N
MW331.38 g/mol
LogP2.81
Rot. Bonds1

About 10-(2,5-dimethylphenyl)-3-methylpyrimido[4,5-b]quinoline-2,4-dione

10-(2,5-dimethylphenyl)-3-methylpyrimido[4,5-b]quinoline-2,4-dione (PubChem CID 950772) has the molecular formula C20H17N3O2 and a molecular weight of 331.38 g/mol. Its IUPAC name is 10-(2,5-dimethylphenyl)-3-methylpyrimido[4,5-b]quinoline-2,4-dione.

Molecular Properties

Compound Name10-(2,5-dimethylphenyl)-3-methylpyrimido[4,5-b]quinoline-2,4-dione
PubChem CID950772
Molecular FormulaC20H17N3O2
Molecular Weight331.38 g/mol
Exact Mass331.13
IUPAC Name10-(2,5-dimethylphenyl)-3-methylpyrimido[4,5-b]quinoline-2,4-dione
SMILESCc1ccc(C)c(-n2c3nc(=O)n(C)c(=O)c-3cc3ccccc32)c1
InChIInChI=1S/C20H17N3O2/c1-12-8-9-13(2)17(10-12)23-16-7-5-4-6-14(16)11-15-18(23)21-20(25)22(3)19(15)24/h4-11H,1-3H3
InChIKeyPAHAEQHYHDDWHL-UHFFFAOYSA-N
XLogP2.81
TPSA56.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.38
LogP ≤ 52.81
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 10-(2,5-dimethylphenyl)-3-methylpyrimido[4,5-b]quinoline-2,4-dione?
The IUPAC name of 10-(2,5-dimethylphenyl)-3-methylpyrimido[4,5-b]quinoline-2,4-dione (CID 950772) is 10-(2,5-dimethylphenyl)-3-methylpyrimido[4,5-b]quinoline-2,4-dione.
What is the SMILES notation for 10-(2,5-dimethylphenyl)-3-methylpyrimido[4,5-b]quinoline-2,4-dione?
The canonical SMILES for 10-(2,5-dimethylphenyl)-3-methylpyrimido[4,5-b]quinoline-2,4-dione is Cc1ccc(C)c(-n2c3nc(=O)n(C)c(=O)c-3cc3ccccc32)c1.
What is the InChIKey of 10-(2,5-dimethylphenyl)-3-methylpyrimido[4,5-b]quinoline-2,4-dione?
The InChIKey is PAHAEQHYHDDWHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O2/c1-12-8-9-13(2)17(10-12)23-16-7-5-4-6-14(16)11-15-18(23)21-20(25)22(3)19(15)24/h4-11H,1-3H3.
What are the key properties of 10-(2,5-dimethylphenyl)-3-methylpyrimido[4,5-b]quinoline-2,4-dione?
10-(2,5-dimethylphenyl)-3-methylpyrimido[4,5-b]quinoline-2,4-dione has a molecular weight of 331.38 g/mol, XLogP of 2.81, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(2,5-dimethylphenyl)-3-methylpyrimido[4,5-b]quinoline-2,4-dione is sourced from PubChem (CID 950772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).