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

C31H33BrN2O — CID 162674701

IUPAC2-(4-bromophenyl)-7,7-dimethyl-1-phenyl-3-(4-propan-2-ylphenyl)-2,4,6,8-tetrahydroquinazolin-5-one
SMILESCC(C)c1ccc(N2CC3=C(CC(C)(C)CC3=O)N(c3ccccc3)C2c2ccc(Br)cc2)cc1
InChIInChI=1S/C31H33BrN2O/c1-21(2)22-12-16-25(17-13-22)33-20-27-28(18-31(3,4)19-29(27)35)34(26-8-6-5-7-9-26)30(33)23-10-14-24(32)15-11-23/h5-17,21,30H,18-20H2,1-4H3
InChIKeyIHQBXKJUPFMNMQ-UHFFFAOYSA-N
MW529.52 g/mol
LogP8.24
Rot. Bonds4

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

2-(4-bromophenyl)-7,7-dimethyl-1-phenyl-3-(4-propan-2-ylphenyl)-2,4,6,8-tetrahydroquinazolin-5-one (PubChem CID 162674701) has the molecular formula C31H33BrN2O and a molecular weight of 529.52 g/mol. Its IUPAC name is 2-(4-bromophenyl)-7,7-dimethyl-1-phenyl-3-(4-propan-2-ylphenyl)-2,4,6,8-tetrahydroquinazolin-5-one.

Molecular Properties

Compound Name2-(4-bromophenyl)-7,7-dimethyl-1-phenyl-3-(4-propan-2-ylphenyl)-2,4,6,8-tetrahydroquinazolin-5-one
PubChem CID162674701
Molecular FormulaC31H33BrN2O
Molecular Weight529.52 g/mol
Exact Mass528.18
IUPAC Name2-(4-bromophenyl)-7,7-dimethyl-1-phenyl-3-(4-propan-2-ylphenyl)-2,4,6,8-tetrahydroquinazolin-5-one
SMILESCC(C)c1ccc(N2CC3=C(CC(C)(C)CC3=O)N(c3ccccc3)C2c2ccc(Br)cc2)cc1
InChIInChI=1S/C31H33BrN2O/c1-21(2)22-12-16-25(17-13-22)33-20-27-28(18-31(3,4)19-29(27)35)34(26-8-6-5-7-9-26)30(33)23-10-14-24(32)15-11-23/h5-17,21,30H,18-20H2,1-4H3
InChIKeyIHQBXKJUPFMNMQ-UHFFFAOYSA-N
XLogP8.24
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.52
LogP ≤ 58.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-7,7-dimethyl-1-phenyl-3-(4-propan-2-ylphenyl)-2,4,6,8-tetrahydroquinazolin-5-one?
The IUPAC name of 2-(4-bromophenyl)-7,7-dimethyl-1-phenyl-3-(4-propan-2-ylphenyl)-2,4,6,8-tetrahydroquinazolin-5-one (CID 162674701) is 2-(4-bromophenyl)-7,7-dimethyl-1-phenyl-3-(4-propan-2-ylphenyl)-2,4,6,8-tetrahydroquinazolin-5-one.
What is the SMILES notation for 2-(4-bromophenyl)-7,7-dimethyl-1-phenyl-3-(4-propan-2-ylphenyl)-2,4,6,8-tetrahydroquinazolin-5-one?
The canonical SMILES for 2-(4-bromophenyl)-7,7-dimethyl-1-phenyl-3-(4-propan-2-ylphenyl)-2,4,6,8-tetrahydroquinazolin-5-one is CC(C)c1ccc(N2CC3=C(CC(C)(C)CC3=O)N(c3ccccc3)C2c2ccc(Br)cc2)cc1.
What is the InChIKey of 2-(4-bromophenyl)-7,7-dimethyl-1-phenyl-3-(4-propan-2-ylphenyl)-2,4,6,8-tetrahydroquinazolin-5-one?
The InChIKey is IHQBXKJUPFMNMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33BrN2O/c1-21(2)22-12-16-25(17-13-22)33-20-27-28(18-31(3,4)19-29(27)35)34(26-8-6-5-7-9-26)30(33)23-10-14-24(32)15-11-23/h5-17,21,30H,18-20H2,1-4H3.
What are the key properties of 2-(4-bromophenyl)-7,7-dimethyl-1-phenyl-3-(4-propan-2-ylphenyl)-2,4,6,8-tetrahydroquinazolin-5-one?
2-(4-bromophenyl)-7,7-dimethyl-1-phenyl-3-(4-propan-2-ylphenyl)-2,4,6,8-tetrahydroquinazolin-5-one has a molecular weight of 529.52 g/mol, XLogP of 8.24, 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-propan-2-ylphenyl)-2,4,6,8-tetrahydroquinazolin-5-one is sourced from PubChem (CID 162674701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).