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

C23H23N3O2 — CID 632164

IUPAC3-butyl-10-(2,3-dimethylphenyl)pyrimido[4,5-b]quinoline-2,4-dione
SMILESCCCCn1c(=O)nc2n(-c3cccc(C)c3C)c3ccccc3cc-2c1=O
InChIInChI=1S/C23H23N3O2/c1-4-5-13-25-22(27)18-14-17-10-6-7-11-20(17)26(21(18)24-23(25)28)19-12-8-9-15(2)16(19)3/h6-12,14H,4-5,13H2,1-3H3
InChIKeyYBLYLGQTLGLCAS-UHFFFAOYSA-N
MW373.46 g/mol
LogP4.07
Rot. Bonds4

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

3-butyl-10-(2,3-dimethylphenyl)pyrimido[4,5-b]quinoline-2,4-dione (PubChem CID 632164) has the molecular formula C23H23N3O2 and a molecular weight of 373.46 g/mol. Its IUPAC name is 3-butyl-10-(2,3-dimethylphenyl)pyrimido[4,5-b]quinoline-2,4-dione.

Molecular Properties

Compound Name3-butyl-10-(2,3-dimethylphenyl)pyrimido[4,5-b]quinoline-2,4-dione
PubChem CID632164
Molecular FormulaC23H23N3O2
Molecular Weight373.46 g/mol
Exact Mass373.18
IUPAC Name3-butyl-10-(2,3-dimethylphenyl)pyrimido[4,5-b]quinoline-2,4-dione
SMILESCCCCn1c(=O)nc2n(-c3cccc(C)c3C)c3ccccc3cc-2c1=O
InChIInChI=1S/C23H23N3O2/c1-4-5-13-25-22(27)18-14-17-10-6-7-11-20(17)26(21(18)24-23(25)28)19-12-8-9-15(2)16(19)3/h6-12,14H,4-5,13H2,1-3H3
InChIKeyYBLYLGQTLGLCAS-UHFFFAOYSA-N
XLogP4.07
TPSA56.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.46
LogP ≤ 54.07
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-butyl-10-(2,3-dimethylphenyl)pyrimido[4,5-b]quinoline-2,4-dione?
The IUPAC name of 3-butyl-10-(2,3-dimethylphenyl)pyrimido[4,5-b]quinoline-2,4-dione (CID 632164) is 3-butyl-10-(2,3-dimethylphenyl)pyrimido[4,5-b]quinoline-2,4-dione.
What is the SMILES notation for 3-butyl-10-(2,3-dimethylphenyl)pyrimido[4,5-b]quinoline-2,4-dione?
The canonical SMILES for 3-butyl-10-(2,3-dimethylphenyl)pyrimido[4,5-b]quinoline-2,4-dione is CCCCn1c(=O)nc2n(-c3cccc(C)c3C)c3ccccc3cc-2c1=O.
What is the InChIKey of 3-butyl-10-(2,3-dimethylphenyl)pyrimido[4,5-b]quinoline-2,4-dione?
The InChIKey is YBLYLGQTLGLCAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O2/c1-4-5-13-25-22(27)18-14-17-10-6-7-11-20(17)26(21(18)24-23(25)28)19-12-8-9-15(2)16(19)3/h6-12,14H,4-5,13H2,1-3H3.
What are the key properties of 3-butyl-10-(2,3-dimethylphenyl)pyrimido[4,5-b]quinoline-2,4-dione?
3-butyl-10-(2,3-dimethylphenyl)pyrimido[4,5-b]quinoline-2,4-dione has a molecular weight of 373.46 g/mol, XLogP of 4.07, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-10-(2,3-dimethylphenyl)pyrimido[4,5-b]quinoline-2,4-dione is sourced from PubChem (CID 632164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).