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

C28H25BrClFN2O — CID 162664820

IUPAC2-(4-bromophenyl)-3-(4-chlorophenyl)-1-(4-fluorophenyl)-7,7-dimethyl-2,4,6,8-tetrahydroquinazolin-5-one
SMILESCC1(C)CC(=O)C2=C(C1)N(c1ccc(F)cc1)C(c1ccc(Br)cc1)N(c1ccc(Cl)cc1)C2
InChIInChI=1S/C28H25BrClFN2O/c1-28(2)15-25-24(26(34)16-28)17-32(22-11-7-20(30)8-12-22)27(18-3-5-19(29)6-4-18)33(25)23-13-9-21(31)10-14-23/h3-14,27H,15-17H2,1-2H3
InChIKeyLZWCMEGTLSRYPP-UHFFFAOYSA-N
MW539.88 g/mol
LogP7.91
Rot. Bonds3

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

2-(4-bromophenyl)-3-(4-chlorophenyl)-1-(4-fluorophenyl)-7,7-dimethyl-2,4,6,8-tetrahydroquinazolin-5-one (PubChem CID 162664820) has the molecular formula C28H25BrClFN2O and a molecular weight of 539.88 g/mol. Its IUPAC name is 2-(4-bromophenyl)-3-(4-chlorophenyl)-1-(4-fluorophenyl)-7,7-dimethyl-2,4,6,8-tetrahydroquinazolin-5-one.

Molecular Properties

Compound Name2-(4-bromophenyl)-3-(4-chlorophenyl)-1-(4-fluorophenyl)-7,7-dimethyl-2,4,6,8-tetrahydroquinazolin-5-one
PubChem CID162664820
Molecular FormulaC28H25BrClFN2O
Molecular Weight539.88 g/mol
Exact Mass538.08
IUPAC Name2-(4-bromophenyl)-3-(4-chlorophenyl)-1-(4-fluorophenyl)-7,7-dimethyl-2,4,6,8-tetrahydroquinazolin-5-one
SMILESCC1(C)CC(=O)C2=C(C1)N(c1ccc(F)cc1)C(c1ccc(Br)cc1)N(c1ccc(Cl)cc1)C2
InChIInChI=1S/C28H25BrClFN2O/c1-28(2)15-25-24(26(34)16-28)17-32(22-11-7-20(30)8-12-22)27(18-3-5-19(29)6-4-18)33(25)23-13-9-21(31)10-14-23/h3-14,27H,15-17H2,1-2H3
InChIKeyLZWCMEGTLSRYPP-UHFFFAOYSA-N
XLogP7.91
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.88
LogP ≤ 57.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-3-(4-chlorophenyl)-1-(4-fluorophenyl)-7,7-dimethyl-2,4,6,8-tetrahydroquinazolin-5-one?
The IUPAC name of 2-(4-bromophenyl)-3-(4-chlorophenyl)-1-(4-fluorophenyl)-7,7-dimethyl-2,4,6,8-tetrahydroquinazolin-5-one (CID 162664820) is 2-(4-bromophenyl)-3-(4-chlorophenyl)-1-(4-fluorophenyl)-7,7-dimethyl-2,4,6,8-tetrahydroquinazolin-5-one.
What is the SMILES notation for 2-(4-bromophenyl)-3-(4-chlorophenyl)-1-(4-fluorophenyl)-7,7-dimethyl-2,4,6,8-tetrahydroquinazolin-5-one?
The canonical SMILES for 2-(4-bromophenyl)-3-(4-chlorophenyl)-1-(4-fluorophenyl)-7,7-dimethyl-2,4,6,8-tetrahydroquinazolin-5-one is CC1(C)CC(=O)C2=C(C1)N(c1ccc(F)cc1)C(c1ccc(Br)cc1)N(c1ccc(Cl)cc1)C2.
What is the InChIKey of 2-(4-bromophenyl)-3-(4-chlorophenyl)-1-(4-fluorophenyl)-7,7-dimethyl-2,4,6,8-tetrahydroquinazolin-5-one?
The InChIKey is LZWCMEGTLSRYPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25BrClFN2O/c1-28(2)15-25-24(26(34)16-28)17-32(22-11-7-20(30)8-12-22)27(18-3-5-19(29)6-4-18)33(25)23-13-9-21(31)10-14-23/h3-14,27H,15-17H2,1-2H3.
What are the key properties of 2-(4-bromophenyl)-3-(4-chlorophenyl)-1-(4-fluorophenyl)-7,7-dimethyl-2,4,6,8-tetrahydroquinazolin-5-one?
2-(4-bromophenyl)-3-(4-chlorophenyl)-1-(4-fluorophenyl)-7,7-dimethyl-2,4,6,8-tetrahydroquinazolin-5-one has a molecular weight of 539.88 g/mol, XLogP of 7.91, 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-chlorophenyl)-1-(4-fluorophenyl)-7,7-dimethyl-2,4,6,8-tetrahydroquinazolin-5-one is sourced from PubChem (CID 162664820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).