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

C21H19N3O2 — CID 7680420

IUPAC3-(3,5-dimethylphenyl)-2,10-dimethylpyrimido[4,5-b]quinoline-4,5-dione
SMILESCc1cc(C)cc(-n2c(C)nc3c(c(=O)c4ccccc4n3C)c2=O)c1
InChIInChI=1S/C21H19N3O2/c1-12-9-13(2)11-15(10-12)24-14(3)22-20-18(21(24)26)19(25)16-7-5-6-8-17(16)23(20)4/h5-11H,1-4H3
InChIKeyMRXAVOZYJSDQLM-UHFFFAOYSA-N
MW345.40 g/mol
LogP3.16
Rot. Bonds1

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

3-(3,5-dimethylphenyl)-2,10-dimethylpyrimido[4,5-b]quinoline-4,5-dione (PubChem CID 7680420) has the molecular formula C21H19N3O2 and a molecular weight of 345.40 g/mol. Its IUPAC name is 3-(3,5-dimethylphenyl)-2,10-dimethylpyrimido[4,5-b]quinoline-4,5-dione.

Molecular Properties

Compound Name3-(3,5-dimethylphenyl)-2,10-dimethylpyrimido[4,5-b]quinoline-4,5-dione
PubChem CID7680420
Molecular FormulaC21H19N3O2
Molecular Weight345.40 g/mol
Exact Mass345.15
IUPAC Name3-(3,5-dimethylphenyl)-2,10-dimethylpyrimido[4,5-b]quinoline-4,5-dione
SMILESCc1cc(C)cc(-n2c(C)nc3c(c(=O)c4ccccc4n3C)c2=O)c1
InChIInChI=1S/C21H19N3O2/c1-12-9-13(2)11-15(10-12)24-14(3)22-20-18(21(24)26)19(25)16-7-5-6-8-17(16)23(20)4/h5-11H,1-4H3
InChIKeyMRXAVOZYJSDQLM-UHFFFAOYSA-N
XLogP3.16
TPSA56.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 53.16
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-(3,5-dimethylphenyl)-2,10-dimethylpyrimido[4,5-b]quinoline-4,5-dione?
The IUPAC name of 3-(3,5-dimethylphenyl)-2,10-dimethylpyrimido[4,5-b]quinoline-4,5-dione (CID 7680420) is 3-(3,5-dimethylphenyl)-2,10-dimethylpyrimido[4,5-b]quinoline-4,5-dione.
What is the SMILES notation for 3-(3,5-dimethylphenyl)-2,10-dimethylpyrimido[4,5-b]quinoline-4,5-dione?
The canonical SMILES for 3-(3,5-dimethylphenyl)-2,10-dimethylpyrimido[4,5-b]quinoline-4,5-dione is Cc1cc(C)cc(-n2c(C)nc3c(c(=O)c4ccccc4n3C)c2=O)c1.
What is the InChIKey of 3-(3,5-dimethylphenyl)-2,10-dimethylpyrimido[4,5-b]quinoline-4,5-dione?
The InChIKey is MRXAVOZYJSDQLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O2/c1-12-9-13(2)11-15(10-12)24-14(3)22-20-18(21(24)26)19(25)16-7-5-6-8-17(16)23(20)4/h5-11H,1-4H3.
What are the key properties of 3-(3,5-dimethylphenyl)-2,10-dimethylpyrimido[4,5-b]quinoline-4,5-dione?
3-(3,5-dimethylphenyl)-2,10-dimethylpyrimido[4,5-b]quinoline-4,5-dione has a molecular weight of 345.40 g/mol, XLogP of 3.16, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethylphenyl)-2,10-dimethylpyrimido[4,5-b]quinoline-4,5-dione is sourced from PubChem (CID 7680420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).