3-benzyl-2-ethyl-10-methylpyrimido[4,5-b]quinoline-4,5-dione

C21H19N3O2 — CID 7660271

IUPAC3-benzyl-2-ethyl-10-methylpyrimido[4,5-b]quinoline-4,5-dione
SMILESCCc1nc2c(c(=O)c3ccccc3n2C)c(=O)n1Cc1ccccc1
InChIInChI=1S/C21H19N3O2/c1-3-17-22-20-18(19(25)15-11-7-8-12-16(15)23(20)2)21(26)24(17)13-14-9-5-4-6-10-14/h4-12H,3,13H2,1-2H3
InChIKeyCFHOFIDUNPCCKG-UHFFFAOYSA-N
MW345.40 g/mol
LogP2.86
Rot. Bonds3

About 3-benzyl-2-ethyl-10-methylpyrimido[4,5-b]quinoline-4,5-dione

3-benzyl-2-ethyl-10-methylpyrimido[4,5-b]quinoline-4,5-dione (PubChem CID 7660271) has the molecular formula C21H19N3O2 and a molecular weight of 345.40 g/mol. Its IUPAC name is 3-benzyl-2-ethyl-10-methylpyrimido[4,5-b]quinoline-4,5-dione.

Molecular Properties

Compound Name3-benzyl-2-ethyl-10-methylpyrimido[4,5-b]quinoline-4,5-dione
PubChem CID7660271
Molecular FormulaC21H19N3O2
Molecular Weight345.40 g/mol
Exact Mass345.15
IUPAC Name3-benzyl-2-ethyl-10-methylpyrimido[4,5-b]quinoline-4,5-dione
SMILESCCc1nc2c(c(=O)c3ccccc3n2C)c(=O)n1Cc1ccccc1
InChIInChI=1S/C21H19N3O2/c1-3-17-22-20-18(19(25)15-11-7-8-12-16(15)23(20)2)21(26)24(17)13-14-9-5-4-6-10-14/h4-12H,3,13H2,1-2H3
InChIKeyCFHOFIDUNPCCKG-UHFFFAOYSA-N
XLogP2.86
TPSA56.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 52.86
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

2-ethyl-10-methyl-3-(2-phenylethyl)pyrimido[4,5-b]quinoline-4,5-dione
CID 7677353
3-benzyl-2,10-dimethylpyrimido[4,5-b]quinoline-4,5-dione
CID 7646754
3-benzyl-10-methyl-2-thiophen-2-ylpyrimido[4,5-b]quinoline-4,5-dione
CID 4911418
10-methyl-2-phenyl-3-propylpyrimido[4,5-b]quinoline-4,5-dione
CID 4894058
10-methyl-2-(4-methylphenyl)-3-(2-phenylethyl)pyrimido[4,5-b]quinoline-4,5-dione
CID 2032213
10-methyl-2-pentyl-3-phenylpyrimido[4,5-b]quinoline-4,5-dione
CID 7678744
2-cyclohexyl-10-methyl-3-pentylpyrimido[4,5-b]quinoline-4,5-dione
CID 4975526
10-methyl-3-propyl-2-(3,4,5-trimethoxyphenyl)pyrimido[4,5-b]quinoline-4,5-dione
CID 2034555
3-(3,5-dimethylphenyl)-2,10-dimethylpyrimido[4,5-b]quinoline-4,5-dione
CID 7680420
3-benzyl-2-[2-(1,2-dimethylindol-3-yl)ethenyl]quinazolin-4-one
CID 3849018
5-benzyl-10-methylphenanthridin-6-one
CID 71505961
3-(3-chloropropyl)-2-ethylquinazolin-4-one
CID 59723865

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-2-ethyl-10-methylpyrimido[4,5-b]quinoline-4,5-dione?
The IUPAC name of 3-benzyl-2-ethyl-10-methylpyrimido[4,5-b]quinoline-4,5-dione (CID 7660271) is 3-benzyl-2-ethyl-10-methylpyrimido[4,5-b]quinoline-4,5-dione.
What is the SMILES notation for 3-benzyl-2-ethyl-10-methylpyrimido[4,5-b]quinoline-4,5-dione?
The canonical SMILES for 3-benzyl-2-ethyl-10-methylpyrimido[4,5-b]quinoline-4,5-dione is CCc1nc2c(c(=O)c3ccccc3n2C)c(=O)n1Cc1ccccc1.
What is the InChIKey of 3-benzyl-2-ethyl-10-methylpyrimido[4,5-b]quinoline-4,5-dione?
The InChIKey is CFHOFIDUNPCCKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O2/c1-3-17-22-20-18(19(25)15-11-7-8-12-16(15)23(20)2)21(26)24(17)13-14-9-5-4-6-10-14/h4-12H,3,13H2,1-2H3.
What are the key properties of 3-benzyl-2-ethyl-10-methylpyrimido[4,5-b]quinoline-4,5-dione?
3-benzyl-2-ethyl-10-methylpyrimido[4,5-b]quinoline-4,5-dione has a molecular weight of 345.40 g/mol, XLogP of 2.86, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-2-ethyl-10-methylpyrimido[4,5-b]quinoline-4,5-dione is sourced from PubChem (CID 7660271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).