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

C21H22ClN3O3 — CID 4895444

IUPAC5-(4-chlorophenyl)-1,3,8,8-tetramethyl-5,7,9,10-tetrahydropyrimido[4,5-b]quinoline-2,4,6-trione
SMILESCn1c2c(c(=O)n(C)c1=O)C(c1ccc(Cl)cc1)C1=C(CC(C)(C)CC1=O)N2
InChIInChI=1S/C21H22ClN3O3/c1-21(2)9-13-16(14(26)10-21)15(11-5-7-12(22)8-6-11)17-18(23-13)24(3)20(28)25(4)19(17)27/h5-8,15,23H,9-10H2,1-4H3
InChIKeySUYKAFVQYLGAMV-UHFFFAOYSA-N
MW399.88 g/mol
LogP2.94
Rot. Bonds1

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

5-(4-chlorophenyl)-1,3,8,8-tetramethyl-5,7,9,10-tetrahydropyrimido[4,5-b]quinoline-2,4,6-trione (PubChem CID 4895444) has the molecular formula C21H22ClN3O3 and a molecular weight of 399.88 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-1,3,8,8-tetramethyl-5,7,9,10-tetrahydropyrimido[4,5-b]quinoline-2,4,6-trione.

Molecular Properties

Compound Name5-(4-chlorophenyl)-1,3,8,8-tetramethyl-5,7,9,10-tetrahydropyrimido[4,5-b]quinoline-2,4,6-trione
PubChem CID4895444
Molecular FormulaC21H22ClN3O3
Molecular Weight399.88 g/mol
Exact Mass399.13
IUPAC Name5-(4-chlorophenyl)-1,3,8,8-tetramethyl-5,7,9,10-tetrahydropyrimido[4,5-b]quinoline-2,4,6-trione
SMILESCn1c2c(c(=O)n(C)c1=O)C(c1ccc(Cl)cc1)C1=C(CC(C)(C)CC1=O)N2
InChIInChI=1S/C21H22ClN3O3/c1-21(2)9-13-16(14(26)10-21)15(11-5-7-12(22)8-6-11)17-18(23-13)24(3)20(28)25(4)19(17)27/h5-8,15,23H,9-10H2,1-4H3
InChIKeySUYKAFVQYLGAMV-UHFFFAOYSA-N
XLogP2.94
TPSA73.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.88
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-1,3,8,8-tetramethyl-5,7,9,10-tetrahydropyrimido[4,5-b]quinoline-2,4,6-trione?
The IUPAC name of 5-(4-chlorophenyl)-1,3,8,8-tetramethyl-5,7,9,10-tetrahydropyrimido[4,5-b]quinoline-2,4,6-trione (CID 4895444) is 5-(4-chlorophenyl)-1,3,8,8-tetramethyl-5,7,9,10-tetrahydropyrimido[4,5-b]quinoline-2,4,6-trione.
What is the SMILES notation for 5-(4-chlorophenyl)-1,3,8,8-tetramethyl-5,7,9,10-tetrahydropyrimido[4,5-b]quinoline-2,4,6-trione?
The canonical SMILES for 5-(4-chlorophenyl)-1,3,8,8-tetramethyl-5,7,9,10-tetrahydropyrimido[4,5-b]quinoline-2,4,6-trione is Cn1c2c(c(=O)n(C)c1=O)C(c1ccc(Cl)cc1)C1=C(CC(C)(C)CC1=O)N2.
What is the InChIKey of 5-(4-chlorophenyl)-1,3,8,8-tetramethyl-5,7,9,10-tetrahydropyrimido[4,5-b]quinoline-2,4,6-trione?
The InChIKey is SUYKAFVQYLGAMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O3/c1-21(2)9-13-16(14(26)10-21)15(11-5-7-12(22)8-6-11)17-18(23-13)24(3)20(28)25(4)19(17)27/h5-8,15,23H,9-10H2,1-4H3.
What are the key properties of 5-(4-chlorophenyl)-1,3,8,8-tetramethyl-5,7,9,10-tetrahydropyrimido[4,5-b]quinoline-2,4,6-trione?
5-(4-chlorophenyl)-1,3,8,8-tetramethyl-5,7,9,10-tetrahydropyrimido[4,5-b]quinoline-2,4,6-trione has a molecular weight of 399.88 g/mol, XLogP of 2.94, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-1,3,8,8-tetramethyl-5,7,9,10-tetrahydropyrimido[4,5-b]quinoline-2,4,6-trione is sourced from PubChem (CID 4895444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).