1,3,8,8-tetramethyl-5-(4-methylphenyl)-5,7,9,10-tetrahydropyrimido[4,5-b]quinoline-2,4,6-trione

C22H25N3O3 — CID 4891952

IUPAC1,3,8,8-tetramethyl-5-(4-methylphenyl)-5,7,9,10-tetrahydropyrimido[4,5-b]quinoline-2,4,6-trione
SMILESCc1ccc(C2C3=C(CC(C)(C)CC3=O)Nc3c2c(=O)n(C)c(=O)n3C)cc1
InChIInChI=1S/C22H25N3O3/c1-12-6-8-13(9-7-12)16-17-14(10-22(2,3)11-15(17)26)23-19-18(16)20(27)25(5)21(28)24(19)4/h6-9,16,23H,10-11H2,1-5H3
InChIKeyAIVBVMGIVNNQDF-UHFFFAOYSA-N
MW379.46 g/mol
LogP2.59
Rot. Bonds1

About 1,3,8,8-tetramethyl-5-(4-methylphenyl)-5,7,9,10-tetrahydropyrimido[4,5-b]quinoline-2,4,6-trione

1,3,8,8-tetramethyl-5-(4-methylphenyl)-5,7,9,10-tetrahydropyrimido[4,5-b]quinoline-2,4,6-trione (PubChem CID 4891952) has the molecular formula C22H25N3O3 and a molecular weight of 379.46 g/mol. Its IUPAC name is 1,3,8,8-tetramethyl-5-(4-methylphenyl)-5,7,9,10-tetrahydropyrimido[4,5-b]quinoline-2,4,6-trione.

Molecular Properties

Compound Name1,3,8,8-tetramethyl-5-(4-methylphenyl)-5,7,9,10-tetrahydropyrimido[4,5-b]quinoline-2,4,6-trione
PubChem CID4891952
Molecular FormulaC22H25N3O3
Molecular Weight379.46 g/mol
Exact Mass379.19
IUPAC Name1,3,8,8-tetramethyl-5-(4-methylphenyl)-5,7,9,10-tetrahydropyrimido[4,5-b]quinoline-2,4,6-trione
SMILESCc1ccc(C2C3=C(CC(C)(C)CC3=O)Nc3c2c(=O)n(C)c(=O)n3C)cc1
InChIInChI=1S/C22H25N3O3/c1-12-6-8-13(9-7-12)16-17-14(10-22(2,3)11-15(17)26)23-19-18(16)20(27)25(5)21(28)24(19)4/h6-9,16,23H,10-11H2,1-5H3
InChIKeyAIVBVMGIVNNQDF-UHFFFAOYSA-N
XLogP2.59
TPSA73.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1,3,8,8-tetramethyl-5-(4-methylphenyl)-5,7,9,10-tetrahydropyrimido[4,5-b]quinoline-2,4,6-trione?
The IUPAC name of 1,3,8,8-tetramethyl-5-(4-methylphenyl)-5,7,9,10-tetrahydropyrimido[4,5-b]quinoline-2,4,6-trione (CID 4891952) is 1,3,8,8-tetramethyl-5-(4-methylphenyl)-5,7,9,10-tetrahydropyrimido[4,5-b]quinoline-2,4,6-trione.
What is the SMILES notation for 1,3,8,8-tetramethyl-5-(4-methylphenyl)-5,7,9,10-tetrahydropyrimido[4,5-b]quinoline-2,4,6-trione?
The canonical SMILES for 1,3,8,8-tetramethyl-5-(4-methylphenyl)-5,7,9,10-tetrahydropyrimido[4,5-b]quinoline-2,4,6-trione is Cc1ccc(C2C3=C(CC(C)(C)CC3=O)Nc3c2c(=O)n(C)c(=O)n3C)cc1.
What is the InChIKey of 1,3,8,8-tetramethyl-5-(4-methylphenyl)-5,7,9,10-tetrahydropyrimido[4,5-b]quinoline-2,4,6-trione?
The InChIKey is AIVBVMGIVNNQDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O3/c1-12-6-8-13(9-7-12)16-17-14(10-22(2,3)11-15(17)26)23-19-18(16)20(27)25(5)21(28)24(19)4/h6-9,16,23H,10-11H2,1-5H3.
What are the key properties of 1,3,8,8-tetramethyl-5-(4-methylphenyl)-5,7,9,10-tetrahydropyrimido[4,5-b]quinoline-2,4,6-trione?
1,3,8,8-tetramethyl-5-(4-methylphenyl)-5,7,9,10-tetrahydropyrimido[4,5-b]quinoline-2,4,6-trione has a molecular weight of 379.46 g/mol, XLogP of 2.59, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,8,8-tetramethyl-5-(4-methylphenyl)-5,7,9,10-tetrahydropyrimido[4,5-b]quinoline-2,4,6-trione is sourced from PubChem (CID 4891952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).