3-butyl-10-phenylpyrimido[4,5-b]quinoline-2,4-dione

C21H19N3O2 — CID 7551758

IUPAC3-butyl-10-phenylpyrimido[4,5-b]quinoline-2,4-dione
SMILESCCCCn1c(=O)nc2n(-c3ccccc3)c3ccccc3cc-2c1=O
InChIInChI=1S/C21H19N3O2/c1-2-3-13-23-20(25)17-14-15-9-7-8-12-18(15)24(19(17)22-21(23)26)16-10-5-4-6-11-16/h4-12,14H,2-3,13H2,1H3
InChIKeyKQDKCMGRJYFVSD-UHFFFAOYSA-N
MW345.40 g/mol
LogP3.45
Rot. Bonds4

About 3-butyl-10-phenylpyrimido[4,5-b]quinoline-2,4-dione

3-butyl-10-phenylpyrimido[4,5-b]quinoline-2,4-dione (PubChem CID 7551758) has the molecular formula C21H19N3O2 and a molecular weight of 345.40 g/mol. Its IUPAC name is 3-butyl-10-phenylpyrimido[4,5-b]quinoline-2,4-dione.

Molecular Properties

Compound Name3-butyl-10-phenylpyrimido[4,5-b]quinoline-2,4-dione
PubChem CID7551758
Molecular FormulaC21H19N3O2
Molecular Weight345.40 g/mol
Exact Mass345.15
IUPAC Name3-butyl-10-phenylpyrimido[4,5-b]quinoline-2,4-dione
SMILESCCCCn1c(=O)nc2n(-c3ccccc3)c3ccccc3cc-2c1=O
InChIInChI=1S/C21H19N3O2/c1-2-3-13-23-20(25)17-14-15-9-7-8-12-18(15)24(19(17)22-21(23)26)16-10-5-4-6-11-16/h4-12,14H,2-3,13H2,1H3
InChIKeyKQDKCMGRJYFVSD-UHFFFAOYSA-N
XLogP3.45
TPSA56.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 53.45
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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Related Compounds

3-butyl-10-(2,3-dimethylphenyl)pyrimido[4,5-b]quinoline-2,4-dione
CID 632164
3-butyl-10-(2-methoxyphenyl)pyrimido[4,5-b]quinoline-2,4-dione
CID 23827096
10-ethyl-3-phenylpyrimido[4,5-b]quinoline-2,4-dione
CID 12786949
10-(4-iodophenyl)-3-methylpyrimido[4,5-b]quinoline-2,4-dione
CID 1037400
3-(3-bromopropyl)-10-phenylbenzo[g]pteridine-2,4-dione
CID 10501753
10-(3-chloro-4-methylphenyl)-3-methylpyrimido[4,5-b]quinoline-2,4-dione
CID 23909051
3-(6-iodohexyl)-10-phenylbenzo[g]pteridine-2,4-dione
CID 14873496
3,10-dihexylbenzo[g]pteridine-2,4-dione
CID 11783901
2,6-dioctadecyl-13-phenyl-2,4,6,12,14-pentazatricyclo[8.4.0.03,8]tetradeca-1(10),3,8,13-tetraene-5,7,11-trione
CID 177475794
2-methyl-1-tetradecylindole
CID 19869962
2-phenyl-2,13,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(17),3,5,7,9,11(16),12,14-octaene
CID 146328785
1-butyl-2-(1-butylbenzimidazol-2-yl)benzimidazole
CID 4014777

Frequently Asked Questions

What is the IUPAC name of 3-butyl-10-phenylpyrimido[4,5-b]quinoline-2,4-dione?
The IUPAC name of 3-butyl-10-phenylpyrimido[4,5-b]quinoline-2,4-dione (CID 7551758) is 3-butyl-10-phenylpyrimido[4,5-b]quinoline-2,4-dione.
What is the SMILES notation for 3-butyl-10-phenylpyrimido[4,5-b]quinoline-2,4-dione?
The canonical SMILES for 3-butyl-10-phenylpyrimido[4,5-b]quinoline-2,4-dione is CCCCn1c(=O)nc2n(-c3ccccc3)c3ccccc3cc-2c1=O.
What is the InChIKey of 3-butyl-10-phenylpyrimido[4,5-b]quinoline-2,4-dione?
The InChIKey is KQDKCMGRJYFVSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O2/c1-2-3-13-23-20(25)17-14-15-9-7-8-12-18(15)24(19(17)22-21(23)26)16-10-5-4-6-11-16/h4-12,14H,2-3,13H2,1H3.
What are the key properties of 3-butyl-10-phenylpyrimido[4,5-b]quinoline-2,4-dione?
3-butyl-10-phenylpyrimido[4,5-b]quinoline-2,4-dione has a molecular weight of 345.40 g/mol, XLogP of 3.45, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-10-phenylpyrimido[4,5-b]quinoline-2,4-dione is sourced from PubChem (CID 7551758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).