2-(4-bromophenyl)-3-(4-fluorophenyl)-7,7-dimethyl-1-phenyl-2,4,6,8-tetrahydroquinazolin-5-one

C28H26BrFN2O — CID 162672717

IUPAC2-(4-bromophenyl)-3-(4-fluorophenyl)-7,7-dimethyl-1-phenyl-2,4,6,8-tetrahydroquinazolin-5-one
SMILESCC1(C)CC(=O)C2=C(C1)N(c1ccccc1)C(c1ccc(Br)cc1)N(c1ccc(F)cc1)C2
InChIInChI=1S/C28H26BrFN2O/c1-28(2)16-25-24(26(33)17-28)18-31(22-14-12-21(30)13-15-22)27(19-8-10-20(29)11-9-19)32(25)23-6-4-3-5-7-23/h3-15,27H,16-18H2,1-2H3
InChIKeySJRXXRGQDDLGME-UHFFFAOYSA-N
MW505.43 g/mol
LogP7.26
Rot. Bonds3

About 2-(4-bromophenyl)-3-(4-fluorophenyl)-7,7-dimethyl-1-phenyl-2,4,6,8-tetrahydroquinazolin-5-one

2-(4-bromophenyl)-3-(4-fluorophenyl)-7,7-dimethyl-1-phenyl-2,4,6,8-tetrahydroquinazolin-5-one (PubChem CID 162672717) has the molecular formula C28H26BrFN2O and a molecular weight of 505.43 g/mol. Its IUPAC name is 2-(4-bromophenyl)-3-(4-fluorophenyl)-7,7-dimethyl-1-phenyl-2,4,6,8-tetrahydroquinazolin-5-one.

Molecular Properties

Compound Name2-(4-bromophenyl)-3-(4-fluorophenyl)-7,7-dimethyl-1-phenyl-2,4,6,8-tetrahydroquinazolin-5-one
PubChem CID162672717
Molecular FormulaC28H26BrFN2O
Molecular Weight505.43 g/mol
Exact Mass504.12
IUPAC Name2-(4-bromophenyl)-3-(4-fluorophenyl)-7,7-dimethyl-1-phenyl-2,4,6,8-tetrahydroquinazolin-5-one
SMILESCC1(C)CC(=O)C2=C(C1)N(c1ccccc1)C(c1ccc(Br)cc1)N(c1ccc(F)cc1)C2
InChIInChI=1S/C28H26BrFN2O/c1-28(2)16-25-24(26(33)17-28)18-31(22-14-12-21(30)13-15-22)27(19-8-10-20(29)11-9-19)32(25)23-6-4-3-5-7-23/h3-15,27H,16-18H2,1-2H3
InChIKeySJRXXRGQDDLGME-UHFFFAOYSA-N
XLogP7.26
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.43
LogP ≤ 57.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-(4-bromophenyl)-3-(4-fluorophenyl)-7,7-dimethyl-1-phenyl-2,4,6,8-tetrahydroquinazolin-5-one with MolForge

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Related Compounds

7,7-Dimethyl-2-(4-methylphenyl)-1,3-diphenyl-2,4,6,8-tetrahydroquinazolin-5-one
CID 168273170
2-(4-Bromophenyl)-7,7-dimethyl-1,3-diphenyl-2,4,6,8-tetrahydroquinazolin-5-one
CID 141535147
2-(4-Bromophenyl)-7,7-dimethyl-1-phenyl-3-[4-(trifluoromethyl)phenyl]-2,4,6,8-tetrahydroquinazolin-5-one
CID 162662556
7,7-Dimethyl-1,3-diphenyl-2-(4-propan-2-ylphenyl)-2,4,6,8-tetrahydroquinazolin-5-one
CID 162664049
2-(2-Bromophenyl)-7,7-dimethyl-1,3-diphenyl-2,4,6,8-tetrahydroquinazolin-5-one
CID 162664226
2-(4-Bromophenyl)-3-(4-chlorophenyl)-1-(4-fluorophenyl)-7,7-dimethyl-2,4,6,8-tetrahydroquinazolin-5-one
CID 162664820
2-(4-Bromophenyl)-1-(3-chlorophenyl)-3-(4-chlorophenyl)-7,7-dimethyl-2,4,6,8-tetrahydroquinazolin-5-one
CID 162665105
7,7-Dimethyl-1,3-diphenyl-2-[3-(trifluoromethyl)phenyl]-2,4,6,8-tetrahydroquinazolin-5-one
CID 162666409
2-(4-Bromophenyl)-7,7-dimethyl-3-naphthalen-2-yl-1-phenyl-2,4,6,8-tetrahydroquinazolin-5-one
CID 162667270
2-(3-Bromophenyl)-7,7-dimethyl-1,3-diphenyl-2,4,6,8-tetrahydroquinazolin-5-one
CID 162669614
4-(7,7-Dimethyl-5-oxo-1,3-diphenyl-2,4,6,8-tetrahydroquinazolin-2-yl)benzonitrile
CID 162669975
2-(4-Tert-butylphenyl)-7,7-dimethyl-1,3-diphenyl-2,4,6,8-tetrahydroquinazolin-5-one
CID 162670112

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-3-(4-fluorophenyl)-7,7-dimethyl-1-phenyl-2,4,6,8-tetrahydroquinazolin-5-one?
The IUPAC name of 2-(4-bromophenyl)-3-(4-fluorophenyl)-7,7-dimethyl-1-phenyl-2,4,6,8-tetrahydroquinazolin-5-one (CID 162672717) is 2-(4-bromophenyl)-3-(4-fluorophenyl)-7,7-dimethyl-1-phenyl-2,4,6,8-tetrahydroquinazolin-5-one.
What is the SMILES notation for 2-(4-bromophenyl)-3-(4-fluorophenyl)-7,7-dimethyl-1-phenyl-2,4,6,8-tetrahydroquinazolin-5-one?
The canonical SMILES for 2-(4-bromophenyl)-3-(4-fluorophenyl)-7,7-dimethyl-1-phenyl-2,4,6,8-tetrahydroquinazolin-5-one is CC1(C)CC(=O)C2=C(C1)N(c1ccccc1)C(c1ccc(Br)cc1)N(c1ccc(F)cc1)C2.
What is the InChIKey of 2-(4-bromophenyl)-3-(4-fluorophenyl)-7,7-dimethyl-1-phenyl-2,4,6,8-tetrahydroquinazolin-5-one?
The InChIKey is SJRXXRGQDDLGME-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26BrFN2O/c1-28(2)16-25-24(26(33)17-28)18-31(22-14-12-21(30)13-15-22)27(19-8-10-20(29)11-9-19)32(25)23-6-4-3-5-7-23/h3-15,27H,16-18H2,1-2H3.
What are the key properties of 2-(4-bromophenyl)-3-(4-fluorophenyl)-7,7-dimethyl-1-phenyl-2,4,6,8-tetrahydroquinazolin-5-one?
2-(4-bromophenyl)-3-(4-fluorophenyl)-7,7-dimethyl-1-phenyl-2,4,6,8-tetrahydroquinazolin-5-one has a molecular weight of 505.43 g/mol, XLogP of 7.26, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-3-(4-fluorophenyl)-7,7-dimethyl-1-phenyl-2,4,6,8-tetrahydroquinazolin-5-one is sourced from PubChem (CID 162672717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).