1-(3,5-ditert-butyl-4-hydroxyphenyl)-2,6-dimethyl-5-phenylpyrimidin-4-one

C26H32N2O2 — CID 3311763

IUPAC1-(3,5-ditert-butyl-4-hydroxyphenyl)-2,6-dimethyl-5-phenylpyrimidin-4-one
SMILESCc1nc(=O)c(-c2ccccc2)c(C)n1-c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C26H32N2O2/c1-16-22(18-12-10-9-11-13-18)24(30)27-17(2)28(16)19-14-20(25(3,4)5)23(29)21(15-19)26(6,7)8/h9-15,29H,1-8H3
InChIKeyJUSXDFVHEDSJFA-UHFFFAOYSA-N
MW404.55 g/mol
LogP5.82
Rot. Bonds2

About 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2,6-dimethyl-5-phenylpyrimidin-4-one

1-(3,5-ditert-butyl-4-hydroxyphenyl)-2,6-dimethyl-5-phenylpyrimidin-4-one (PubChem CID 3311763) has the molecular formula C26H32N2O2 and a molecular weight of 404.55 g/mol. Its IUPAC name is 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2,6-dimethyl-5-phenylpyrimidin-4-one.

Molecular Properties

Compound Name1-(3,5-ditert-butyl-4-hydroxyphenyl)-2,6-dimethyl-5-phenylpyrimidin-4-one
PubChem CID3311763
Molecular FormulaC26H32N2O2
Molecular Weight404.55 g/mol
Exact Mass404.25
IUPAC Name1-(3,5-ditert-butyl-4-hydroxyphenyl)-2,6-dimethyl-5-phenylpyrimidin-4-one
SMILESCc1nc(=O)c(-c2ccccc2)c(C)n1-c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C26H32N2O2/c1-16-22(18-12-10-9-11-13-18)24(30)27-17(2)28(16)19-14-20(25(3,4)5)23(29)21(15-19)26(6,7)8/h9-15,29H,1-8H3
InChIKeyJUSXDFVHEDSJFA-UHFFFAOYSA-N
XLogP5.82
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.55
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2,6-dimethyl-5-phenylpyrimidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2,6-dimethyl-5-phenylpyrimidin-4-one?
The IUPAC name of 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2,6-dimethyl-5-phenylpyrimidin-4-one (CID 3311763) is 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2,6-dimethyl-5-phenylpyrimidin-4-one.
What is the SMILES notation for 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2,6-dimethyl-5-phenylpyrimidin-4-one?
The canonical SMILES for 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2,6-dimethyl-5-phenylpyrimidin-4-one is Cc1nc(=O)c(-c2ccccc2)c(C)n1-c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.
What is the InChIKey of 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2,6-dimethyl-5-phenylpyrimidin-4-one?
The InChIKey is JUSXDFVHEDSJFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N2O2/c1-16-22(18-12-10-9-11-13-18)24(30)27-17(2)28(16)19-14-20(25(3,4)5)23(29)21(15-19)26(6,7)8/h9-15,29H,1-8H3.
What are the key properties of 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2,6-dimethyl-5-phenylpyrimidin-4-one?
1-(3,5-ditert-butyl-4-hydroxyphenyl)-2,6-dimethyl-5-phenylpyrimidin-4-one has a molecular weight of 404.55 g/mol, XLogP of 5.82, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2,6-dimethyl-5-phenylpyrimidin-4-one is sourced from PubChem (CID 3311763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).