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

C28H27BrN2O — CID 162669614

IUPAC2-(3-bromophenyl)-7,7-dimethyl-1,3-diphenyl-2,4,6,8-tetrahydroquinazolin-5-one
SMILESCC1(C)CC(=O)C2=C(C1)N(c1ccccc1)C(c1cccc(Br)c1)N(c1ccccc1)C2
InChIInChI=1S/C28H27BrN2O/c1-28(2)17-25-24(26(32)18-28)19-30(22-12-5-3-6-13-22)27(20-10-9-11-21(29)16-20)31(25)23-14-7-4-8-15-23/h3-16,27H,17-19H2,1-2H3
InChIKeyCKMIZNPPTRZWCZ-UHFFFAOYSA-N
MW487.44 g/mol
LogP7.12
Rot. Bonds3

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

2-(3-bromophenyl)-7,7-dimethyl-1,3-diphenyl-2,4,6,8-tetrahydroquinazolin-5-one (PubChem CID 162669614) has the molecular formula C28H27BrN2O and a molecular weight of 487.44 g/mol. Its IUPAC name is 2-(3-bromophenyl)-7,7-dimethyl-1,3-diphenyl-2,4,6,8-tetrahydroquinazolin-5-one.

Molecular Properties

Compound Name2-(3-bromophenyl)-7,7-dimethyl-1,3-diphenyl-2,4,6,8-tetrahydroquinazolin-5-one
PubChem CID162669614
Molecular FormulaC28H27BrN2O
Molecular Weight487.44 g/mol
Exact Mass486.13
IUPAC Name2-(3-bromophenyl)-7,7-dimethyl-1,3-diphenyl-2,4,6,8-tetrahydroquinazolin-5-one
SMILESCC1(C)CC(=O)C2=C(C1)N(c1ccccc1)C(c1cccc(Br)c1)N(c1ccccc1)C2
InChIInChI=1S/C28H27BrN2O/c1-28(2)17-25-24(26(32)18-28)19-30(22-12-5-3-6-13-22)27(20-10-9-11-21(29)16-20)31(25)23-14-7-4-8-15-23/h3-16,27H,17-19H2,1-2H3
InChIKeyCKMIZNPPTRZWCZ-UHFFFAOYSA-N
XLogP7.12
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.44
LogP ≤ 57.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenyl)-7,7-dimethyl-1,3-diphenyl-2,4,6,8-tetrahydroquinazolin-5-one?
The IUPAC name of 2-(3-bromophenyl)-7,7-dimethyl-1,3-diphenyl-2,4,6,8-tetrahydroquinazolin-5-one (CID 162669614) is 2-(3-bromophenyl)-7,7-dimethyl-1,3-diphenyl-2,4,6,8-tetrahydroquinazolin-5-one.
What is the SMILES notation for 2-(3-bromophenyl)-7,7-dimethyl-1,3-diphenyl-2,4,6,8-tetrahydroquinazolin-5-one?
The canonical SMILES for 2-(3-bromophenyl)-7,7-dimethyl-1,3-diphenyl-2,4,6,8-tetrahydroquinazolin-5-one is CC1(C)CC(=O)C2=C(C1)N(c1ccccc1)C(c1cccc(Br)c1)N(c1ccccc1)C2.
What is the InChIKey of 2-(3-bromophenyl)-7,7-dimethyl-1,3-diphenyl-2,4,6,8-tetrahydroquinazolin-5-one?
The InChIKey is CKMIZNPPTRZWCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27BrN2O/c1-28(2)17-25-24(26(32)18-28)19-30(22-12-5-3-6-13-22)27(20-10-9-11-21(29)16-20)31(25)23-14-7-4-8-15-23/h3-16,27H,17-19H2,1-2H3.
What are the key properties of 2-(3-bromophenyl)-7,7-dimethyl-1,3-diphenyl-2,4,6,8-tetrahydroquinazolin-5-one?
2-(3-bromophenyl)-7,7-dimethyl-1,3-diphenyl-2,4,6,8-tetrahydroquinazolin-5-one has a molecular weight of 487.44 g/mol, XLogP of 7.12, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromophenyl)-7,7-dimethyl-1,3-diphenyl-2,4,6,8-tetrahydroquinazolin-5-one is sourced from PubChem (CID 162669614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).