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

C27H23N3O2 — CID 2032213

IUPAC10-methyl-2-(4-methylphenyl)-3-(2-phenylethyl)pyrimido[4,5-b]quinoline-4,5-dione
SMILESCc1ccc(-c2nc3c(c(=O)c4ccccc4n3C)c(=O)n2CCc2ccccc2)cc1
InChIInChI=1S/C27H23N3O2/c1-18-12-14-20(15-13-18)25-28-26-23(24(31)21-10-6-7-11-22(21)29(26)2)27(32)30(25)17-16-19-8-4-3-5-9-19/h3-15H,16-17H2,1-2H3
InChIKeyKELDBLKXYLOMGA-UHFFFAOYSA-N
MW421.50 g/mol
LogP4.47
Rot. Bonds4

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

10-methyl-2-(4-methylphenyl)-3-(2-phenylethyl)pyrimido[4,5-b]quinoline-4,5-dione (PubChem CID 2032213) has the molecular formula C27H23N3O2 and a molecular weight of 421.50 g/mol. Its IUPAC name is 10-methyl-2-(4-methylphenyl)-3-(2-phenylethyl)pyrimido[4,5-b]quinoline-4,5-dione.

Molecular Properties

Compound Name10-methyl-2-(4-methylphenyl)-3-(2-phenylethyl)pyrimido[4,5-b]quinoline-4,5-dione
PubChem CID2032213
Molecular FormulaC27H23N3O2
Molecular Weight421.50 g/mol
Exact Mass421.18
IUPAC Name10-methyl-2-(4-methylphenyl)-3-(2-phenylethyl)pyrimido[4,5-b]quinoline-4,5-dione
SMILESCc1ccc(-c2nc3c(c(=O)c4ccccc4n3C)c(=O)n2CCc2ccccc2)cc1
InChIInChI=1S/C27H23N3O2/c1-18-12-14-20(15-13-18)25-28-26-23(24(31)21-10-6-7-11-22(21)29(26)2)27(32)30(25)17-16-19-8-4-3-5-9-19/h3-15H,16-17H2,1-2H3
InChIKeyKELDBLKXYLOMGA-UHFFFAOYSA-N
XLogP4.47
TPSA56.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 54.47
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 10-methyl-2-(4-methylphenyl)-3-(2-phenylethyl)pyrimido[4,5-b]quinoline-4,5-dione?
The IUPAC name of 10-methyl-2-(4-methylphenyl)-3-(2-phenylethyl)pyrimido[4,5-b]quinoline-4,5-dione (CID 2032213) is 10-methyl-2-(4-methylphenyl)-3-(2-phenylethyl)pyrimido[4,5-b]quinoline-4,5-dione.
What is the SMILES notation for 10-methyl-2-(4-methylphenyl)-3-(2-phenylethyl)pyrimido[4,5-b]quinoline-4,5-dione?
The canonical SMILES for 10-methyl-2-(4-methylphenyl)-3-(2-phenylethyl)pyrimido[4,5-b]quinoline-4,5-dione is Cc1ccc(-c2nc3c(c(=O)c4ccccc4n3C)c(=O)n2CCc2ccccc2)cc1.
What is the InChIKey of 10-methyl-2-(4-methylphenyl)-3-(2-phenylethyl)pyrimido[4,5-b]quinoline-4,5-dione?
The InChIKey is KELDBLKXYLOMGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N3O2/c1-18-12-14-20(15-13-18)25-28-26-23(24(31)21-10-6-7-11-22(21)29(26)2)27(32)30(25)17-16-19-8-4-3-5-9-19/h3-15H,16-17H2,1-2H3.
What are the key properties of 10-methyl-2-(4-methylphenyl)-3-(2-phenylethyl)pyrimido[4,5-b]quinoline-4,5-dione?
10-methyl-2-(4-methylphenyl)-3-(2-phenylethyl)pyrimido[4,5-b]quinoline-4,5-dione has a molecular weight of 421.50 g/mol, XLogP of 4.47, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10-methyl-2-(4-methylphenyl)-3-(2-phenylethyl)pyrimido[4,5-b]quinoline-4,5-dione is sourced from PubChem (CID 2032213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).