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

C28H26Br2N2O — CID 162671223

IUPAC2,3-bis(4-bromophenyl)-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(Br)cc1)C2
InChIInChI=1S/C28H26Br2N2O/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
InChIKeyXJQAGICLJMVQKU-UHFFFAOYSA-N
MW566.34 g/mol
LogP7.88
Rot. Bonds3

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

2,3-bis(4-bromophenyl)-7,7-dimethyl-1-phenyl-2,4,6,8-tetrahydroquinazolin-5-one (PubChem CID 162671223) has the molecular formula C28H26Br2N2O and a molecular weight of 566.34 g/mol. Its IUPAC name is 2,3-bis(4-bromophenyl)-7,7-dimethyl-1-phenyl-2,4,6,8-tetrahydroquinazolin-5-one.

Molecular Properties

Compound Name2,3-bis(4-bromophenyl)-7,7-dimethyl-1-phenyl-2,4,6,8-tetrahydroquinazolin-5-one
PubChem CID162671223
Molecular FormulaC28H26Br2N2O
Molecular Weight566.34 g/mol
Exact Mass564.04
IUPAC Name2,3-bis(4-bromophenyl)-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(Br)cc1)C2
InChIInChI=1S/C28H26Br2N2O/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
InChIKeyXJQAGICLJMVQKU-UHFFFAOYSA-N
XLogP7.88
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.34
LogP ≤ 57.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,3-bis(4-bromophenyl)-7,7-dimethyl-1-phenyl-2,4,6,8-tetrahydroquinazolin-5-one?
The IUPAC name of 2,3-bis(4-bromophenyl)-7,7-dimethyl-1-phenyl-2,4,6,8-tetrahydroquinazolin-5-one (CID 162671223) is 2,3-bis(4-bromophenyl)-7,7-dimethyl-1-phenyl-2,4,6,8-tetrahydroquinazolin-5-one.
What is the SMILES notation for 2,3-bis(4-bromophenyl)-7,7-dimethyl-1-phenyl-2,4,6,8-tetrahydroquinazolin-5-one?
The canonical SMILES for 2,3-bis(4-bromophenyl)-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(Br)cc1)C2.
What is the InChIKey of 2,3-bis(4-bromophenyl)-7,7-dimethyl-1-phenyl-2,4,6,8-tetrahydroquinazolin-5-one?
The InChIKey is XJQAGICLJMVQKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26Br2N2O/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 2,3-bis(4-bromophenyl)-7,7-dimethyl-1-phenyl-2,4,6,8-tetrahydroquinazolin-5-one?
2,3-bis(4-bromophenyl)-7,7-dimethyl-1-phenyl-2,4,6,8-tetrahydroquinazolin-5-one has a molecular weight of 566.34 g/mol, XLogP of 7.88, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis(4-bromophenyl)-7,7-dimethyl-1-phenyl-2,4,6,8-tetrahydroquinazolin-5-one is sourced from PubChem (CID 162671223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).