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

C34H31BrN2O — CID 162666772

IUPAC2-(4-bromophenyl)-7,7-dimethyl-1-phenyl-3-(4-phenylphenyl)-2,4,6,8-tetrahydroquinazolin-5-one
SMILESCC1(C)CC(=O)C2=C(C1)N(c1ccccc1)C(c1ccc(Br)cc1)N(c1ccc(-c3ccccc3)cc1)C2
InChIInChI=1S/C34H31BrN2O/c1-34(2)21-31-30(32(38)22-34)23-36(28-19-15-25(16-20-28)24-9-5-3-6-10-24)33(26-13-17-27(35)18-14-26)37(31)29-11-7-4-8-12-29/h3-20,33H,21-23H2,1-2H3
InChIKeyWRBSHFYDZIRCDR-UHFFFAOYSA-N
MW563.54 g/mol
LogP8.78
Rot. Bonds4

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

2-(4-bromophenyl)-7,7-dimethyl-1-phenyl-3-(4-phenylphenyl)-2,4,6,8-tetrahydroquinazolin-5-one (PubChem CID 162666772) has the molecular formula C34H31BrN2O and a molecular weight of 563.54 g/mol. Its IUPAC name is 2-(4-bromophenyl)-7,7-dimethyl-1-phenyl-3-(4-phenylphenyl)-2,4,6,8-tetrahydroquinazolin-5-one.

Molecular Properties

Compound Name2-(4-bromophenyl)-7,7-dimethyl-1-phenyl-3-(4-phenylphenyl)-2,4,6,8-tetrahydroquinazolin-5-one
PubChem CID162666772
Molecular FormulaC34H31BrN2O
Molecular Weight563.54 g/mol
Exact Mass562.16
IUPAC Name2-(4-bromophenyl)-7,7-dimethyl-1-phenyl-3-(4-phenylphenyl)-2,4,6,8-tetrahydroquinazolin-5-one
SMILESCC1(C)CC(=O)C2=C(C1)N(c1ccccc1)C(c1ccc(Br)cc1)N(c1ccc(-c3ccccc3)cc1)C2
InChIInChI=1S/C34H31BrN2O/c1-34(2)21-31-30(32(38)22-34)23-36(28-19-15-25(16-20-28)24-9-5-3-6-10-24)33(26-13-17-27(35)18-14-26)37(31)29-11-7-4-8-12-29/h3-20,33H,21-23H2,1-2H3
InChIKeyWRBSHFYDZIRCDR-UHFFFAOYSA-N
XLogP8.78
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.54
LogP ≤ 58.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-7,7-dimethyl-1-phenyl-3-(4-phenylphenyl)-2,4,6,8-tetrahydroquinazolin-5-one?
The IUPAC name of 2-(4-bromophenyl)-7,7-dimethyl-1-phenyl-3-(4-phenylphenyl)-2,4,6,8-tetrahydroquinazolin-5-one (CID 162666772) is 2-(4-bromophenyl)-7,7-dimethyl-1-phenyl-3-(4-phenylphenyl)-2,4,6,8-tetrahydroquinazolin-5-one.
What is the SMILES notation for 2-(4-bromophenyl)-7,7-dimethyl-1-phenyl-3-(4-phenylphenyl)-2,4,6,8-tetrahydroquinazolin-5-one?
The canonical SMILES for 2-(4-bromophenyl)-7,7-dimethyl-1-phenyl-3-(4-phenylphenyl)-2,4,6,8-tetrahydroquinazolin-5-one is CC1(C)CC(=O)C2=C(C1)N(c1ccccc1)C(c1ccc(Br)cc1)N(c1ccc(-c3ccccc3)cc1)C2.
What is the InChIKey of 2-(4-bromophenyl)-7,7-dimethyl-1-phenyl-3-(4-phenylphenyl)-2,4,6,8-tetrahydroquinazolin-5-one?
The InChIKey is WRBSHFYDZIRCDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31BrN2O/c1-34(2)21-31-30(32(38)22-34)23-36(28-19-15-25(16-20-28)24-9-5-3-6-10-24)33(26-13-17-27(35)18-14-26)37(31)29-11-7-4-8-12-29/h3-20,33H,21-23H2,1-2H3.
What are the key properties of 2-(4-bromophenyl)-7,7-dimethyl-1-phenyl-3-(4-phenylphenyl)-2,4,6,8-tetrahydroquinazolin-5-one?
2-(4-bromophenyl)-7,7-dimethyl-1-phenyl-3-(4-phenylphenyl)-2,4,6,8-tetrahydroquinazolin-5-one has a molecular weight of 563.54 g/mol, XLogP of 8.78, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-7,7-dimethyl-1-phenyl-3-(4-phenylphenyl)-2,4,6,8-tetrahydroquinazolin-5-one is sourced from PubChem (CID 162666772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).