5-(4-bromophenyl)-8,8-dimethyl-7,9-dihydro-1H-pyrimido[4,5-b]quinoline-2,4,6-trione

C19H16BrN3O3 — CID 5428827

IUPAC5-(4-bromophenyl)-8,8-dimethyl-7,9-dihydro-1H-pyrimido[4,5-b]quinoline-2,4,6-trione
SMILESCC1(C)CC(=O)c2c(nc3[nH]c(=O)[nH]c(=O)c3c2-c2ccc(Br)cc2)C1
InChIInChI=1S/C19H16BrN3O3/c1-19(2)7-11-14(12(24)8-19)13(9-3-5-10(20)6-4-9)15-16(21-11)22-18(26)23-17(15)25/h3-6H,7-8H2,1-2H3,(H2,21,22,23,25,26)
InChIKeyPUWNHFGDUCAPND-UHFFFAOYSA-N
MW414.26 g/mol
LogP3.20
Rot. Bonds1

About 5-(4-bromophenyl)-8,8-dimethyl-7,9-dihydro-1H-pyrimido[4,5-b]quinoline-2,4,6-trione

5-(4-bromophenyl)-8,8-dimethyl-7,9-dihydro-1H-pyrimido[4,5-b]quinoline-2,4,6-trione (PubChem CID 5428827) has the molecular formula C19H16BrN3O3 and a molecular weight of 414.26 g/mol. Its IUPAC name is 5-(4-bromophenyl)-8,8-dimethyl-7,9-dihydro-1H-pyrimido[4,5-b]quinoline-2,4,6-trione.

Molecular Properties

Compound Name5-(4-bromophenyl)-8,8-dimethyl-7,9-dihydro-1H-pyrimido[4,5-b]quinoline-2,4,6-trione
PubChem CID5428827
Molecular FormulaC19H16BrN3O3
Molecular Weight414.26 g/mol
Exact Mass413.04
IUPAC Name5-(4-bromophenyl)-8,8-dimethyl-7,9-dihydro-1H-pyrimido[4,5-b]quinoline-2,4,6-trione
SMILESCC1(C)CC(=O)c2c(nc3[nH]c(=O)[nH]c(=O)c3c2-c2ccc(Br)cc2)C1
InChIInChI=1S/C19H16BrN3O3/c1-19(2)7-11-14(12(24)8-19)13(9-3-5-10(20)6-4-9)15-16(21-11)22-18(26)23-17(15)25/h3-6H,7-8H2,1-2H3,(H2,21,22,23,25,26)
InChIKeyPUWNHFGDUCAPND-UHFFFAOYSA-N
XLogP3.20
TPSA95.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.26
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 5-(4-bromophenyl)-8,8-dimethyl-7,9-dihydro-1H-pyrimido[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

Related Compounds

1,3-dimethyl-8-phenyl-8,9-dihydropyrimido[4,5-b]quinoline-2,4,6(1H,3H,7H)-trione
CID 4891701
7-Amino-6-(aminomethyl)-5-(4-bromophenyl)-1,3-dimethylpyrido[2,3-d]pyrimidine-2,4-dione
CID 11581890
8,8-dimethyl-5-phenyl-8,9-dihydropyrimido[4,5-b]quinoline-2,4,6(1H,3H,7H)-trione
CID 5341572
8,8-Dimethyl-5-(4-nitro-phenyl)-8,9-dihydro-1H,7H-pyrimido[4,5-b]quinoline-2,4,6-trione
CID 5441054
4-(3-Bromophenyl)-2,7,7-trimethyl-N-(6-methyl-2-pyridinyl)-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarboxamide
CID 4091557
7-amino-5-(4-bromophenyl)-2,4-dioxo-1H-pyrido[2,3-d]pyrimidine-6-carbonitrile
CID 5493614
4-(4-Bromophenyl)-2,7,7-trimethyl-N-(6-methyl-2-pyridinyl)-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarboxamide
CID 2893494
4-(4-Bromophenyl)-2-methyl-N-(6-methyl-2-pyridinyl)-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarboxamide
CID 4174216
1-[5-(4-bromophenyl)-6-cyano-2,4-dioxo-1H-pyrido[2,3-d]pyrimidin-7-yl]-3-phenyl-urea
CID 5493623
2-amino-4-(4-methylphenyl)-5-oxo-7,8-dihydro-6H-quinoline-3-carboxamide
CID 44437112
6-Amino-7-(4-bromophenyl)-1-methyl-5-(4-methylphenyl)pyrido[2,3-d]pyrimidine-2,4-dione
CID 145950696
6-Amino-7-(4-bromophenyl)-1,3-dimethyl-5-phenylpyrido[2,3-d]pyrimidine-2,4-dione
CID 145953176

Frequently Asked Questions

What is the IUPAC name of 5-(4-bromophenyl)-8,8-dimethyl-7,9-dihydro-1H-pyrimido[4,5-b]quinoline-2,4,6-trione?
The IUPAC name of 5-(4-bromophenyl)-8,8-dimethyl-7,9-dihydro-1H-pyrimido[4,5-b]quinoline-2,4,6-trione (CID 5428827) is 5-(4-bromophenyl)-8,8-dimethyl-7,9-dihydro-1H-pyrimido[4,5-b]quinoline-2,4,6-trione.
What is the SMILES notation for 5-(4-bromophenyl)-8,8-dimethyl-7,9-dihydro-1H-pyrimido[4,5-b]quinoline-2,4,6-trione?
The canonical SMILES for 5-(4-bromophenyl)-8,8-dimethyl-7,9-dihydro-1H-pyrimido[4,5-b]quinoline-2,4,6-trione is CC1(C)CC(=O)c2c(nc3[nH]c(=O)[nH]c(=O)c3c2-c2ccc(Br)cc2)C1.
What is the InChIKey of 5-(4-bromophenyl)-8,8-dimethyl-7,9-dihydro-1H-pyrimido[4,5-b]quinoline-2,4,6-trione?
The InChIKey is PUWNHFGDUCAPND-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrN3O3/c1-19(2)7-11-14(12(24)8-19)13(9-3-5-10(20)6-4-9)15-16(21-11)22-18(26)23-17(15)25/h3-6H,7-8H2,1-2H3,(H2,21,22,23,25,26).
What are the key properties of 5-(4-bromophenyl)-8,8-dimethyl-7,9-dihydro-1H-pyrimido[4,5-b]quinoline-2,4,6-trione?
5-(4-bromophenyl)-8,8-dimethyl-7,9-dihydro-1H-pyrimido[4,5-b]quinoline-2,4,6-trione has a molecular weight of 414.26 g/mol, XLogP of 3.20, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromophenyl)-8,8-dimethyl-7,9-dihydro-1H-pyrimido[4,5-b]quinoline-2,4,6-trione is sourced from PubChem (CID 5428827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).