2-ethyl-10-methyl-3-(2-phenylethyl)pyrimido[4,5-b]quinoline-4,5-dione

C22H21N3O2 — CID 7677353

IUPAC2-ethyl-10-methyl-3-(2-phenylethyl)pyrimido[4,5-b]quinoline-4,5-dione
SMILESCCc1nc2c(c(=O)c3ccccc3n2C)c(=O)n1CCc1ccccc1
InChIInChI=1S/C22H21N3O2/c1-3-18-23-21-19(20(26)16-11-7-8-12-17(16)24(21)2)22(27)25(18)14-13-15-9-5-4-6-10-15/h4-12H,3,13-14H2,1-2H3
InChIKeyCJRCSHFYOAYEMU-UHFFFAOYSA-N
MW359.43 g/mol
LogP3.05
Rot. Bonds4

About 2-ethyl-10-methyl-3-(2-phenylethyl)pyrimido[4,5-b]quinoline-4,5-dione

2-ethyl-10-methyl-3-(2-phenylethyl)pyrimido[4,5-b]quinoline-4,5-dione (PubChem CID 7677353) has the molecular formula C22H21N3O2 and a molecular weight of 359.43 g/mol. Its IUPAC name is 2-ethyl-10-methyl-3-(2-phenylethyl)pyrimido[4,5-b]quinoline-4,5-dione.

Molecular Properties

Compound Name2-ethyl-10-methyl-3-(2-phenylethyl)pyrimido[4,5-b]quinoline-4,5-dione
PubChem CID7677353
Molecular FormulaC22H21N3O2
Molecular Weight359.43 g/mol
Exact Mass359.16
IUPAC Name2-ethyl-10-methyl-3-(2-phenylethyl)pyrimido[4,5-b]quinoline-4,5-dione
SMILESCCc1nc2c(c(=O)c3ccccc3n2C)c(=O)n1CCc1ccccc1
InChIInChI=1S/C22H21N3O2/c1-3-18-23-21-19(20(26)16-11-7-8-12-17(16)24(21)2)22(27)25(18)14-13-15-9-5-4-6-10-15/h4-12H,3,13-14H2,1-2H3
InChIKeyCJRCSHFYOAYEMU-UHFFFAOYSA-N
XLogP3.05
TPSA56.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 53.05
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 2-ethyl-10-methyl-3-(2-phenylethyl)pyrimido[4,5-b]quinoline-4,5-dione?
The IUPAC name of 2-ethyl-10-methyl-3-(2-phenylethyl)pyrimido[4,5-b]quinoline-4,5-dione (CID 7677353) is 2-ethyl-10-methyl-3-(2-phenylethyl)pyrimido[4,5-b]quinoline-4,5-dione.
What is the SMILES notation for 2-ethyl-10-methyl-3-(2-phenylethyl)pyrimido[4,5-b]quinoline-4,5-dione?
The canonical SMILES for 2-ethyl-10-methyl-3-(2-phenylethyl)pyrimido[4,5-b]quinoline-4,5-dione is CCc1nc2c(c(=O)c3ccccc3n2C)c(=O)n1CCc1ccccc1.
What is the InChIKey of 2-ethyl-10-methyl-3-(2-phenylethyl)pyrimido[4,5-b]quinoline-4,5-dione?
The InChIKey is CJRCSHFYOAYEMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O2/c1-3-18-23-21-19(20(26)16-11-7-8-12-17(16)24(21)2)22(27)25(18)14-13-15-9-5-4-6-10-15/h4-12H,3,13-14H2,1-2H3.
What are the key properties of 2-ethyl-10-methyl-3-(2-phenylethyl)pyrimido[4,5-b]quinoline-4,5-dione?
2-ethyl-10-methyl-3-(2-phenylethyl)pyrimido[4,5-b]quinoline-4,5-dione has a molecular weight of 359.43 g/mol, XLogP of 3.05, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-10-methyl-3-(2-phenylethyl)pyrimido[4,5-b]quinoline-4,5-dione is sourced from PubChem (CID 7677353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).