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

C35H32BrClN2O — CID 162644054

IUPAC1-(4-benzylphenyl)-2-(4-bromophenyl)-3-(4-chlorophenyl)-7,7-dimethyl-2,4,6,8-tetrahydroquinazolin-5-one
SMILESCC1(C)CC(=O)C2=C(C1)N(c1ccc(Cc3ccccc3)cc1)C(c1ccc(Br)cc1)N(c1ccc(Cl)cc1)C2
InChIInChI=1S/C35H32BrClN2O/c1-35(2)21-32-31(33(40)22-35)23-38(29-18-14-28(37)15-19-29)34(26-10-12-27(36)13-11-26)39(32)30-16-8-25(9-17-30)20-24-6-4-3-5-7-24/h3-19,34H,20-23H2,1-2H3
InChIKeyZNPZBQANGDRTQX-UHFFFAOYSA-N
MW612.01 g/mol
LogP9.36
Rot. Bonds5

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

1-(4-benzylphenyl)-2-(4-bromophenyl)-3-(4-chlorophenyl)-7,7-dimethyl-2,4,6,8-tetrahydroquinazolin-5-one (PubChem CID 162644054) has the molecular formula C35H32BrClN2O and a molecular weight of 612.01 g/mol. Its IUPAC name is 1-(4-benzylphenyl)-2-(4-bromophenyl)-3-(4-chlorophenyl)-7,7-dimethyl-2,4,6,8-tetrahydroquinazolin-5-one.

Molecular Properties

Compound Name1-(4-benzylphenyl)-2-(4-bromophenyl)-3-(4-chlorophenyl)-7,7-dimethyl-2,4,6,8-tetrahydroquinazolin-5-one
PubChem CID162644054
Molecular FormulaC35H32BrClN2O
Molecular Weight612.01 g/mol
Exact Mass610.14
IUPAC Name1-(4-benzylphenyl)-2-(4-bromophenyl)-3-(4-chlorophenyl)-7,7-dimethyl-2,4,6,8-tetrahydroquinazolin-5-one
SMILESCC1(C)CC(=O)C2=C(C1)N(c1ccc(Cc3ccccc3)cc1)C(c1ccc(Br)cc1)N(c1ccc(Cl)cc1)C2
InChIInChI=1S/C35H32BrClN2O/c1-35(2)21-32-31(33(40)22-35)23-38(29-18-14-28(37)15-19-29)34(26-10-12-27(36)13-11-26)39(32)30-16-8-25(9-17-30)20-24-6-4-3-5-7-24/h3-19,34H,20-23H2,1-2H3
InChIKeyZNPZBQANGDRTQX-UHFFFAOYSA-N
XLogP9.36
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.01
LogP ≤ 59.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-benzylphenyl)-2-(4-bromophenyl)-3-(4-chlorophenyl)-7,7-dimethyl-2,4,6,8-tetrahydroquinazolin-5-one?
The IUPAC name of 1-(4-benzylphenyl)-2-(4-bromophenyl)-3-(4-chlorophenyl)-7,7-dimethyl-2,4,6,8-tetrahydroquinazolin-5-one (CID 162644054) is 1-(4-benzylphenyl)-2-(4-bromophenyl)-3-(4-chlorophenyl)-7,7-dimethyl-2,4,6,8-tetrahydroquinazolin-5-one.
What is the SMILES notation for 1-(4-benzylphenyl)-2-(4-bromophenyl)-3-(4-chlorophenyl)-7,7-dimethyl-2,4,6,8-tetrahydroquinazolin-5-one?
The canonical SMILES for 1-(4-benzylphenyl)-2-(4-bromophenyl)-3-(4-chlorophenyl)-7,7-dimethyl-2,4,6,8-tetrahydroquinazolin-5-one is CC1(C)CC(=O)C2=C(C1)N(c1ccc(Cc3ccccc3)cc1)C(c1ccc(Br)cc1)N(c1ccc(Cl)cc1)C2.
What is the InChIKey of 1-(4-benzylphenyl)-2-(4-bromophenyl)-3-(4-chlorophenyl)-7,7-dimethyl-2,4,6,8-tetrahydroquinazolin-5-one?
The InChIKey is ZNPZBQANGDRTQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32BrClN2O/c1-35(2)21-32-31(33(40)22-35)23-38(29-18-14-28(37)15-19-29)34(26-10-12-27(36)13-11-26)39(32)30-16-8-25(9-17-30)20-24-6-4-3-5-7-24/h3-19,34H,20-23H2,1-2H3.
What are the key properties of 1-(4-benzylphenyl)-2-(4-bromophenyl)-3-(4-chlorophenyl)-7,7-dimethyl-2,4,6,8-tetrahydroquinazolin-5-one?
1-(4-benzylphenyl)-2-(4-bromophenyl)-3-(4-chlorophenyl)-7,7-dimethyl-2,4,6,8-tetrahydroquinazolin-5-one has a molecular weight of 612.01 g/mol, XLogP of 9.36, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzylphenyl)-2-(4-bromophenyl)-3-(4-chlorophenyl)-7,7-dimethyl-2,4,6,8-tetrahydroquinazolin-5-one is sourced from PubChem (CID 162644054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).