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

C32H36N2O — CID 162670112

IUPAC2-(4-tert-butylphenyl)-7,7-dimethyl-1,3-diphenyl-2,4,6,8-tetrahydroquinazolin-5-one
SMILESCC1(C)CC(=O)C2=C(C1)N(c1ccccc1)C(c1ccc(C(C)(C)C)cc1)N(c1ccccc1)C2
InChIInChI=1S/C32H36N2O/c1-31(2,3)24-18-16-23(17-19-24)30-33(25-12-8-6-9-13-25)22-27-28(20-32(4,5)21-29(27)35)34(30)26-14-10-7-11-15-26/h6-19,30H,20-22H2,1-5H3
InChIKeyJZBSCYSTFFQUHN-UHFFFAOYSA-N
MW464.65 g/mol
LogP7.65
Rot. Bonds3

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

2-(4-tert-butylphenyl)-7,7-dimethyl-1,3-diphenyl-2,4,6,8-tetrahydroquinazolin-5-one (PubChem CID 162670112) has the molecular formula C32H36N2O and a molecular weight of 464.65 g/mol. Its IUPAC name is 2-(4-tert-butylphenyl)-7,7-dimethyl-1,3-diphenyl-2,4,6,8-tetrahydroquinazolin-5-one.

Molecular Properties

Compound Name2-(4-tert-butylphenyl)-7,7-dimethyl-1,3-diphenyl-2,4,6,8-tetrahydroquinazolin-5-one
PubChem CID162670112
Molecular FormulaC32H36N2O
Molecular Weight464.65 g/mol
Exact Mass464.28
IUPAC Name2-(4-tert-butylphenyl)-7,7-dimethyl-1,3-diphenyl-2,4,6,8-tetrahydroquinazolin-5-one
SMILESCC1(C)CC(=O)C2=C(C1)N(c1ccccc1)C(c1ccc(C(C)(C)C)cc1)N(c1ccccc1)C2
InChIInChI=1S/C32H36N2O/c1-31(2,3)24-18-16-23(17-19-24)30-33(25-12-8-6-9-13-25)22-27-28(20-32(4,5)21-29(27)35)34(30)26-14-10-7-11-15-26/h6-19,30H,20-22H2,1-5H3
InChIKeyJZBSCYSTFFQUHN-UHFFFAOYSA-N
XLogP7.65
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.65
LogP ≤ 57.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylphenyl)-7,7-dimethyl-1,3-diphenyl-2,4,6,8-tetrahydroquinazolin-5-one?
The IUPAC name of 2-(4-tert-butylphenyl)-7,7-dimethyl-1,3-diphenyl-2,4,6,8-tetrahydroquinazolin-5-one (CID 162670112) is 2-(4-tert-butylphenyl)-7,7-dimethyl-1,3-diphenyl-2,4,6,8-tetrahydroquinazolin-5-one.
What is the SMILES notation for 2-(4-tert-butylphenyl)-7,7-dimethyl-1,3-diphenyl-2,4,6,8-tetrahydroquinazolin-5-one?
The canonical SMILES for 2-(4-tert-butylphenyl)-7,7-dimethyl-1,3-diphenyl-2,4,6,8-tetrahydroquinazolin-5-one is CC1(C)CC(=O)C2=C(C1)N(c1ccccc1)C(c1ccc(C(C)(C)C)cc1)N(c1ccccc1)C2.
What is the InChIKey of 2-(4-tert-butylphenyl)-7,7-dimethyl-1,3-diphenyl-2,4,6,8-tetrahydroquinazolin-5-one?
The InChIKey is JZBSCYSTFFQUHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N2O/c1-31(2,3)24-18-16-23(17-19-24)30-33(25-12-8-6-9-13-25)22-27-28(20-32(4,5)21-29(27)35)34(30)26-14-10-7-11-15-26/h6-19,30H,20-22H2,1-5H3.
What are the key properties of 2-(4-tert-butylphenyl)-7,7-dimethyl-1,3-diphenyl-2,4,6,8-tetrahydroquinazolin-5-one?
2-(4-tert-butylphenyl)-7,7-dimethyl-1,3-diphenyl-2,4,6,8-tetrahydroquinazolin-5-one has a molecular weight of 464.65 g/mol, XLogP of 7.65, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylphenyl)-7,7-dimethyl-1,3-diphenyl-2,4,6,8-tetrahydroquinazolin-5-one is sourced from PubChem (CID 162670112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).