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

C29H26BrF3N2O — CID 162662556

IUPAC2-(4-bromophenyl)-7,7-dimethyl-1-phenyl-3-[4-(trifluoromethyl)phenyl]-2,4,6,8-tetrahydroquinazolin-5-one
SMILESCC1(C)CC(=O)C2=C(C1)N(c1ccccc1)C(c1ccc(Br)cc1)N(c1ccc(C(F)(F)F)cc1)C2
InChIInChI=1S/C29H26BrF3N2O/c1-28(2)16-25-24(26(36)17-28)18-34(22-14-10-20(11-15-22)29(31,32)33)27(19-8-12-21(30)13-9-19)35(25)23-6-4-3-5-7-23/h3-15,27H,16-18H2,1-2H3
InChIKeyMQWDNAJFIDSTAP-UHFFFAOYSA-N
MW555.44 g/mol
LogP8.14
Rot. Bonds3

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

2-(4-bromophenyl)-7,7-dimethyl-1-phenyl-3-[4-(trifluoromethyl)phenyl]-2,4,6,8-tetrahydroquinazolin-5-one (PubChem CID 162662556) has the molecular formula C29H26BrF3N2O and a molecular weight of 555.44 g/mol. Its IUPAC name is 2-(4-bromophenyl)-7,7-dimethyl-1-phenyl-3-[4-(trifluoromethyl)phenyl]-2,4,6,8-tetrahydroquinazolin-5-one.

Molecular Properties

Compound Name2-(4-bromophenyl)-7,7-dimethyl-1-phenyl-3-[4-(trifluoromethyl)phenyl]-2,4,6,8-tetrahydroquinazolin-5-one
PubChem CID162662556
Molecular FormulaC29H26BrF3N2O
Molecular Weight555.44 g/mol
Exact Mass554.12
IUPAC Name2-(4-bromophenyl)-7,7-dimethyl-1-phenyl-3-[4-(trifluoromethyl)phenyl]-2,4,6,8-tetrahydroquinazolin-5-one
SMILESCC1(C)CC(=O)C2=C(C1)N(c1ccccc1)C(c1ccc(Br)cc1)N(c1ccc(C(F)(F)F)cc1)C2
InChIInChI=1S/C29H26BrF3N2O/c1-28(2)16-25-24(26(36)17-28)18-34(22-14-10-20(11-15-22)29(31,32)33)27(19-8-12-21(30)13-9-19)35(25)23-6-4-3-5-7-23/h3-15,27H,16-18H2,1-2H3
InChIKeyMQWDNAJFIDSTAP-UHFFFAOYSA-N
XLogP8.14
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.44
LogP ≤ 58.14
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-(trifluoromethyl)phenyl]-2,4,6,8-tetrahydroquinazolin-5-one?
The IUPAC name of 2-(4-bromophenyl)-7,7-dimethyl-1-phenyl-3-[4-(trifluoromethyl)phenyl]-2,4,6,8-tetrahydroquinazolin-5-one (CID 162662556) is 2-(4-bromophenyl)-7,7-dimethyl-1-phenyl-3-[4-(trifluoromethyl)phenyl]-2,4,6,8-tetrahydroquinazolin-5-one.
What is the SMILES notation for 2-(4-bromophenyl)-7,7-dimethyl-1-phenyl-3-[4-(trifluoromethyl)phenyl]-2,4,6,8-tetrahydroquinazolin-5-one?
The canonical SMILES for 2-(4-bromophenyl)-7,7-dimethyl-1-phenyl-3-[4-(trifluoromethyl)phenyl]-2,4,6,8-tetrahydroquinazolin-5-one is CC1(C)CC(=O)C2=C(C1)N(c1ccccc1)C(c1ccc(Br)cc1)N(c1ccc(C(F)(F)F)cc1)C2.
What is the InChIKey of 2-(4-bromophenyl)-7,7-dimethyl-1-phenyl-3-[4-(trifluoromethyl)phenyl]-2,4,6,8-tetrahydroquinazolin-5-one?
The InChIKey is MQWDNAJFIDSTAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26BrF3N2O/c1-28(2)16-25-24(26(36)17-28)18-34(22-14-10-20(11-15-22)29(31,32)33)27(19-8-12-21(30)13-9-19)35(25)23-6-4-3-5-7-23/h3-15,27H,16-18H2,1-2H3.
What are the key properties of 2-(4-bromophenyl)-7,7-dimethyl-1-phenyl-3-[4-(trifluoromethyl)phenyl]-2,4,6,8-tetrahydroquinazolin-5-one?
2-(4-bromophenyl)-7,7-dimethyl-1-phenyl-3-[4-(trifluoromethyl)phenyl]-2,4,6,8-tetrahydroquinazolin-5-one has a molecular weight of 555.44 g/mol, XLogP of 8.14, 3 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-(trifluoromethyl)phenyl]-2,4,6,8-tetrahydroquinazolin-5-one is sourced from PubChem (CID 162662556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).