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

C32H29BrFN3O2 — CID 56837256

IUPAC10-(4-bromophenyl)-2-(4-fluorophenyl)-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(F)cc2)N3)cc1
InChIInChI=1S/C32H29BrFN3O2/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)
InChIKeyNNCUWRFITQASAE-UHFFFAOYSA-N
MW586.51 g/mol
LogP6.77
Rot. Bonds3

About 10-(4-bromophenyl)-2-(4-fluorophenyl)-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-fluorophenyl)-8,8-dimethyl-5-(4-methylphenyl)-1,2,3,5,7,9-hexahydropyrimido[4,5-b]quinoline-4,6-dione (PubChem CID 56837256) has the molecular formula C32H29BrFN3O2 and a molecular weight of 586.51 g/mol. Its IUPAC name is 10-(4-bromophenyl)-2-(4-fluorophenyl)-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-fluorophenyl)-8,8-dimethyl-5-(4-methylphenyl)-1,2,3,5,7,9-hexahydropyrimido[4,5-b]quinoline-4,6-dione
PubChem CID56837256
Molecular FormulaC32H29BrFN3O2
Molecular Weight586.51 g/mol
Exact Mass585.14
IUPAC Name10-(4-bromophenyl)-2-(4-fluorophenyl)-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(F)cc2)N3)cc1
InChIInChI=1S/C32H29BrFN3O2/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)
InChIKeyNNCUWRFITQASAE-UHFFFAOYSA-N
XLogP6.77
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.51
LogP ≤ 56.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 10-(4-bromophenyl)-2-(4-fluorophenyl)-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

(4aS,6aR,6aS,6bR,8aR,12aR,14bS)-N-[2-[(4-bromophenyl)carbamoylamino]ethyl]-2,2,6a,6b,9,9,12a-heptamethyl-11-methylidene-10-oxo-1,3,4,5,6,6a,7,8,8a,12,13,14b-dodecahydropicene-4a-carboxamide
CID 145989429
9,9'-(1,4-Phenylene)bis(10-(4-bromophenyl)-3,3,6,6-tetramethyl-3,4,6,7-tetrahydroacridine-1,8(2h,5h,9h,10h)-dione)
CID 76312152
2-bromo-5-[(4-tert-butylphenyl)methylcarbamoylamino]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide
CID 172453187
2-Benzyl-4-(4-bromophenyl)-9-(4-fluorophenyl)-5,6,7,9-tetrahydro-1h-pyrrolo[3,4-b]quinoline-1,3,8(2h,4h)-trione
CID 132281141
2-Amino-1-(4-bromophenyl)-4-(4-fluorophenyl)-1,4,5,6,7,8-hexahydro-7,7-dimethyl-5-oxoquinoline-3-carboxamide
CID 146036506
4-(3-bromophenyl)-N-(4-fluorophenyl)-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxamide
CID 2900562
4-(3-Bromophenyl)-N-(2-fluorophenyl)-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarboxamide
CID 3857066
4-(4-Bromophenyl)-7-phenyl-1-(3-(trifluoromethyl)phenyl)-3,4,7,8-tetrahydroquinazoline-2,5(1H,6H)-dione
CID 86732303
4-(4-Bromophenyl)-1-[3-(fluoromethyl)phenyl]-6,6-dimethyl-3,4,7,8-tetrahydroquinazoline-2,5-dione
CID 90381279
8-(4-bromo-2-fluoroanilino)-7-methyl-4-phenyl-3,4-dihydro-2H-2,7-naphthyridine-1,6-dione
CID 165386552
2-Benzyl-4-(4-bromophenyl)-6,6-dimethyl-9-(4-methylphenyl)-5,6,7,9-tetrahydro-1h-pyrrolo[3,4-b]quinoline-1,3,8(2h,4h)-trione
CID 132277926
2-Benzyl-4-(4-bromophenyl)-6,6-dimethyl-9-phenyl-5,6,7,9-tetrahydro-1h-pyrrolo[3,4-b]quinoline-1,3,8(2h,4h)-trione
CID 132279643

Frequently Asked Questions

What is the IUPAC name of 10-(4-bromophenyl)-2-(4-fluorophenyl)-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-fluorophenyl)-8,8-dimethyl-5-(4-methylphenyl)-1,2,3,5,7,9-hexahydropyrimido[4,5-b]quinoline-4,6-dione (CID 56837256) is 10-(4-bromophenyl)-2-(4-fluorophenyl)-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-fluorophenyl)-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-fluorophenyl)-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(F)cc2)N3)cc1.
What is the InChIKey of 10-(4-bromophenyl)-2-(4-fluorophenyl)-8,8-dimethyl-5-(4-methylphenyl)-1,2,3,5,7,9-hexahydropyrimido[4,5-b]quinoline-4,6-dione?
The InChIKey is NNCUWRFITQASAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29BrFN3O2/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-fluorophenyl)-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-fluorophenyl)-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 586.51 g/mol, XLogP of 6.77, 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-fluorophenyl)-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 56837256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).