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

C22H21N3O3 — CID 23827096

IUPAC3-butyl-10-(2-methoxyphenyl)pyrimido[4,5-b]quinoline-2,4-dione
SMILESCCCCn1c(=O)nc2n(-c3ccccc3OC)c3ccccc3cc-2c1=O
InChIInChI=1S/C22H21N3O3/c1-3-4-13-24-21(26)16-14-15-9-5-6-10-17(15)25(20(16)23-22(24)27)18-11-7-8-12-19(18)28-2/h5-12,14H,3-4,13H2,1-2H3
InChIKeyHKUXEKSXIRQLKQ-UHFFFAOYSA-N
MW375.43 g/mol
LogP3.46
Rot. Bonds5

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

3-butyl-10-(2-methoxyphenyl)pyrimido[4,5-b]quinoline-2,4-dione (PubChem CID 23827096) has the molecular formula C22H21N3O3 and a molecular weight of 375.43 g/mol. Its IUPAC name is 3-butyl-10-(2-methoxyphenyl)pyrimido[4,5-b]quinoline-2,4-dione.

Molecular Properties

Compound Name3-butyl-10-(2-methoxyphenyl)pyrimido[4,5-b]quinoline-2,4-dione
PubChem CID23827096
Molecular FormulaC22H21N3O3
Molecular Weight375.43 g/mol
Exact Mass375.16
IUPAC Name3-butyl-10-(2-methoxyphenyl)pyrimido[4,5-b]quinoline-2,4-dione
SMILESCCCCn1c(=O)nc2n(-c3ccccc3OC)c3ccccc3cc-2c1=O
InChIInChI=1S/C22H21N3O3/c1-3-4-13-24-21(26)16-14-15-9-5-6-10-17(15)25(20(16)23-22(24)27)18-11-7-8-12-19(18)28-2/h5-12,14H,3-4,13H2,1-2H3
InChIKeyHKUXEKSXIRQLKQ-UHFFFAOYSA-N
XLogP3.46
TPSA66.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 3-butyl-10-(2-methoxyphenyl)pyrimido[4,5-b]quinoline-2,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-butyl-10-(2,3-dimethylphenyl)pyrimido[4,5-b]quinoline-2,4-dione
CID 632164
3-butyl-10-phenylpyrimido[4,5-b]quinoline-2,4-dione
CID 7551758
2-butyl-1-(2-methoxyphenyl)indole
CID 86031252
1-(2-methoxyphenyl)-4-(1-tetradecylbenzimidazol-2-yl)pyrrolidin-2-one
CID 4754533
1-(2-methoxyphenyl)-4,6-dimethylpyrimidin-2-one
CID 12596963
10-ethyl-3-phenylpyrimido[4,5-b]quinoline-2,4-dione
CID 12786949
3,10-dihexylbenzo[g]pteridine-2,4-dione
CID 11783901
10-(4-iodophenyl)-3-methylpyrimido[4,5-b]quinoline-2,4-dione
CID 1037400
1-butyl-3-[2-(2-methoxyphenoxy)ethyl]benzimidazol-2-imine
CID 2984680
3-(aminomethyl)-1-butyl-6-(2-methoxyphenyl)-4-methylpyridin-2-one
CID 82189672
ethyl 4-[3-(4-methoxyphenyl)-2-oxoquinolin-1-yl]butanoate
CID 13180335
6-butyl-3-(2-methoxyphenyl)-5-(pyridin-4-ylmethylsulfanyl)-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one
CID 3557037

Frequently Asked Questions

What is the IUPAC name of 3-butyl-10-(2-methoxyphenyl)pyrimido[4,5-b]quinoline-2,4-dione?
The IUPAC name of 3-butyl-10-(2-methoxyphenyl)pyrimido[4,5-b]quinoline-2,4-dione (CID 23827096) is 3-butyl-10-(2-methoxyphenyl)pyrimido[4,5-b]quinoline-2,4-dione.
What is the SMILES notation for 3-butyl-10-(2-methoxyphenyl)pyrimido[4,5-b]quinoline-2,4-dione?
The canonical SMILES for 3-butyl-10-(2-methoxyphenyl)pyrimido[4,5-b]quinoline-2,4-dione is CCCCn1c(=O)nc2n(-c3ccccc3OC)c3ccccc3cc-2c1=O.
What is the InChIKey of 3-butyl-10-(2-methoxyphenyl)pyrimido[4,5-b]quinoline-2,4-dione?
The InChIKey is HKUXEKSXIRQLKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O3/c1-3-4-13-24-21(26)16-14-15-9-5-6-10-17(15)25(20(16)23-22(24)27)18-11-7-8-12-19(18)28-2/h5-12,14H,3-4,13H2,1-2H3.
What are the key properties of 3-butyl-10-(2-methoxyphenyl)pyrimido[4,5-b]quinoline-2,4-dione?
3-butyl-10-(2-methoxyphenyl)pyrimido[4,5-b]quinoline-2,4-dione has a molecular weight of 375.43 g/mol, XLogP of 3.46, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-10-(2-methoxyphenyl)pyrimido[4,5-b]quinoline-2,4-dione is sourced from PubChem (CID 23827096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).