10-(4-bromophenyl)-2-(4-chlorophenyl)-8,8-dimethyl-5-(4-methylphenyl)-1,2,3,5,7,9-hexahydropyrimido[4,5-b]quinoline-4,6-dione

C32H29BrClN3O2 — CID 56837255

IUPAC10-(4-bromophenyl)-2-(4-chlorophenyl)-8,8-dimethyl-5-(4-methylphenyl)-1,2,3,5,7,9-hexahydropyrimido[4,5-b]quinoline-4,6-dione
SMILESCc1ccc(C2C3=C(CC(C)(C)CC3=O)N(c3ccc(Br)cc3)C3=C2C(=O)NC(c2ccc(Cl)cc2)N3)cc1
InChIInChI=1S/C32H29BrClN3O2/c1-18-4-6-19(7-5-18)26-27-24(16-32(2,3)17-25(27)38)37(23-14-10-21(33)11-15-23)30-28(26)31(39)36-29(35-30)20-8-12-22(34)13-9-20/h4-15,26,29,35H,16-17H2,1-3H3,(H,36,39)
InChIKeySVXZTHKLMWUULE-UHFFFAOYSA-N
MW602.96 g/mol
LogP7.29
Rot. Bonds3

About 10-(4-bromophenyl)-2-(4-chlorophenyl)-8,8-dimethyl-5-(4-methylphenyl)-1,2,3,5,7,9-hexahydropyrimido[4,5-b]quinoline-4,6-dione

10-(4-bromophenyl)-2-(4-chlorophenyl)-8,8-dimethyl-5-(4-methylphenyl)-1,2,3,5,7,9-hexahydropyrimido[4,5-b]quinoline-4,6-dione (PubChem CID 56837255) has the molecular formula C32H29BrClN3O2 and a molecular weight of 602.96 g/mol. Its IUPAC name is 10-(4-bromophenyl)-2-(4-chlorophenyl)-8,8-dimethyl-5-(4-methylphenyl)-1,2,3,5,7,9-hexahydropyrimido[4,5-b]quinoline-4,6-dione.

Molecular Properties

Compound Name10-(4-bromophenyl)-2-(4-chlorophenyl)-8,8-dimethyl-5-(4-methylphenyl)-1,2,3,5,7,9-hexahydropyrimido[4,5-b]quinoline-4,6-dione
PubChem CID56837255
Molecular FormulaC32H29BrClN3O2
Molecular Weight602.96 g/mol
Exact Mass601.11
IUPAC Name10-(4-bromophenyl)-2-(4-chlorophenyl)-8,8-dimethyl-5-(4-methylphenyl)-1,2,3,5,7,9-hexahydropyrimido[4,5-b]quinoline-4,6-dione
SMILESCc1ccc(C2C3=C(CC(C)(C)CC3=O)N(c3ccc(Br)cc3)C3=C2C(=O)NC(c2ccc(Cl)cc2)N3)cc1
InChIInChI=1S/C32H29BrClN3O2/c1-18-4-6-19(7-5-18)26-27-24(16-32(2,3)17-25(27)38)37(23-14-10-21(33)11-15-23)30-28(26)31(39)36-29(35-30)20-8-12-22(34)13-9-20/h4-15,26,29,35H,16-17H2,1-3H3,(H,36,39)
InChIKeySVXZTHKLMWUULE-UHFFFAOYSA-N
XLogP7.29
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.96
LogP ≤ 57.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 10-(4-bromophenyl)-2-(4-chlorophenyl)-8,8-dimethyl-5-(4-methylphenyl)-1,2,3,5,7,9-hexahydropyrimido[4,5-b]quinoline-4,6-dione with MolForge

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Related Compounds

10-(4-chlorophenyl)-3,3,6,6-tetramethyl-9-(4-nitrophenyl)-4,5,7,9-tetrahydro-2H-acridine-1,8-dione
CID 46197195
10-(3,4-dimethylphenyl)-3,3,6,6-tetramethyl-9-(4-methylphenyl)-4,5,7,9-tetrahydro-2H-acridine-1,8-dione
CID 22333794
9-(4-bromophenyl)-3,3,6,6-tetramethyl-10-pyridin-3-yl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione
CID 134692320
(3E)-1-(4-chlorophenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-2-imino-7,7-dimethyl-4-phenyl-6,8-dihydro-4H-quinolin-5-one
CID 135593131
10-(4-chlorophenyl)-5-(4-iodophenyl)-7,7-dimethyl-8,10-dihydro-6H-indeno[1,2-b]quinoline-9,11-dione
CID 24774092
(3E)-1-(4-chlorophenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-2-imino-4-(4-methoxyphenyl)-7,7-dimethyl-6,8-dihydro-4H-quinolin-5-one
CID 135707474
methyl 2-amino-1-(4-bromophenyl)-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carboxylate
CID 3748174
dimethyl 4-(4-chlorophenyl)-1-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-2,3-dicarboxylate
CID 56925513
3,3,6,6-tetramethyl-9-(4-methylphenyl)-2,4,5,7,9,10-hexahydroacridine-1,8-dione
CID 985441
(4R)-2-amino-1-(4-bromophenyl)-7,7-dimethyl-4-(4-nitrophenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 1248082
10-(2-hydroxyethyl)-3,3,6,6-tetramethyl-9-(4-methylphenyl)-4,5,7,9-tetrahydro-2H-acridine-1,8-dione
CID 5101871
2-amino-1-(4-bromophenyl)-4-[3-[(4-chlorophenyl)sulfanylmethyl]-2,5-dimethylphenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 3482001

Frequently Asked Questions

What is the IUPAC name of 10-(4-bromophenyl)-2-(4-chlorophenyl)-8,8-dimethyl-5-(4-methylphenyl)-1,2,3,5,7,9-hexahydropyrimido[4,5-b]quinoline-4,6-dione?
The IUPAC name of 10-(4-bromophenyl)-2-(4-chlorophenyl)-8,8-dimethyl-5-(4-methylphenyl)-1,2,3,5,7,9-hexahydropyrimido[4,5-b]quinoline-4,6-dione (CID 56837255) is 10-(4-bromophenyl)-2-(4-chlorophenyl)-8,8-dimethyl-5-(4-methylphenyl)-1,2,3,5,7,9-hexahydropyrimido[4,5-b]quinoline-4,6-dione.
What is the SMILES notation for 10-(4-bromophenyl)-2-(4-chlorophenyl)-8,8-dimethyl-5-(4-methylphenyl)-1,2,3,5,7,9-hexahydropyrimido[4,5-b]quinoline-4,6-dione?
The canonical SMILES for 10-(4-bromophenyl)-2-(4-chlorophenyl)-8,8-dimethyl-5-(4-methylphenyl)-1,2,3,5,7,9-hexahydropyrimido[4,5-b]quinoline-4,6-dione is Cc1ccc(C2C3=C(CC(C)(C)CC3=O)N(c3ccc(Br)cc3)C3=C2C(=O)NC(c2ccc(Cl)cc2)N3)cc1.
What is the InChIKey of 10-(4-bromophenyl)-2-(4-chlorophenyl)-8,8-dimethyl-5-(4-methylphenyl)-1,2,3,5,7,9-hexahydropyrimido[4,5-b]quinoline-4,6-dione?
The InChIKey is SVXZTHKLMWUULE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29BrClN3O2/c1-18-4-6-19(7-5-18)26-27-24(16-32(2,3)17-25(27)38)37(23-14-10-21(33)11-15-23)30-28(26)31(39)36-29(35-30)20-8-12-22(34)13-9-20/h4-15,26,29,35H,16-17H2,1-3H3,(H,36,39).
What are the key properties of 10-(4-bromophenyl)-2-(4-chlorophenyl)-8,8-dimethyl-5-(4-methylphenyl)-1,2,3,5,7,9-hexahydropyrimido[4,5-b]quinoline-4,6-dione?
10-(4-bromophenyl)-2-(4-chlorophenyl)-8,8-dimethyl-5-(4-methylphenyl)-1,2,3,5,7,9-hexahydropyrimido[4,5-b]quinoline-4,6-dione has a molecular weight of 602.96 g/mol, XLogP of 7.29, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(4-bromophenyl)-2-(4-chlorophenyl)-8,8-dimethyl-5-(4-methylphenyl)-1,2,3,5,7,9-hexahydropyrimido[4,5-b]quinoline-4,6-dione is sourced from PubChem (CID 56837255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).