2-[(4-tert-butyl-2,6-dimethylphenyl)methyl]-1H-pyrimidin-6-one

C17H22N2O — CID 43654583

IUPAC2-[(4-tert-butyl-2,6-dimethylphenyl)methyl]-1H-pyrimidin-6-one
SMILESCc1cc(C(C)(C)C)cc(C)c1Cc1nccc(=O)[nH]1
InChIInChI=1S/C17H22N2O/c1-11-8-13(17(3,4)5)9-12(2)14(11)10-15-18-7-6-16(20)19-15/h6-9H,10H2,1-5H3,(H,18,19,20)
InChIKeyHWQCZHZIAZVIPK-UHFFFAOYSA-N
MW270.38 g/mol
LogP3.28
Rot. Bonds2

About 2-[(4-tert-butyl-2,6-dimethylphenyl)methyl]-1H-pyrimidin-6-one

2-[(4-tert-butyl-2,6-dimethylphenyl)methyl]-1H-pyrimidin-6-one (PubChem CID 43654583) has the molecular formula C17H22N2O and a molecular weight of 270.38 g/mol. Its IUPAC name is 2-[(4-tert-butyl-2,6-dimethylphenyl)methyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[(4-tert-butyl-2,6-dimethylphenyl)methyl]-1H-pyrimidin-6-one
PubChem CID43654583
Molecular FormulaC17H22N2O
Molecular Weight270.38 g/mol
Exact Mass270.17
IUPAC Name2-[(4-tert-butyl-2,6-dimethylphenyl)methyl]-1H-pyrimidin-6-one
SMILESCc1cc(C(C)(C)C)cc(C)c1Cc1nccc(=O)[nH]1
InChIInChI=1S/C17H22N2O/c1-11-8-13(17(3,4)5)9-12(2)14(11)10-15-18-7-6-16(20)19-15/h6-9H,10H2,1-5H3,(H,18,19,20)
InChIKeyHWQCZHZIAZVIPK-UHFFFAOYSA-N
XLogP3.28
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.38
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-[(4-tert-butyl-2,6-dimethylphenyl)methyl]-1H-pyrimidin-6-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 2-[(4-tert-butyl-2,6-dimethylphenyl)methyl]-1H-pyrimidin-6-one?
The IUPAC name of 2-[(4-tert-butyl-2,6-dimethylphenyl)methyl]-1H-pyrimidin-6-one (CID 43654583) is 2-[(4-tert-butyl-2,6-dimethylphenyl)methyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[(4-tert-butyl-2,6-dimethylphenyl)methyl]-1H-pyrimidin-6-one?
The canonical SMILES for 2-[(4-tert-butyl-2,6-dimethylphenyl)methyl]-1H-pyrimidin-6-one is Cc1cc(C(C)(C)C)cc(C)c1Cc1nccc(=O)[nH]1.
What is the InChIKey of 2-[(4-tert-butyl-2,6-dimethylphenyl)methyl]-1H-pyrimidin-6-one?
The InChIKey is HWQCZHZIAZVIPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O/c1-11-8-13(17(3,4)5)9-12(2)14(11)10-15-18-7-6-16(20)19-15/h6-9H,10H2,1-5H3,(H,18,19,20).
What are the key properties of 2-[(4-tert-butyl-2,6-dimethylphenyl)methyl]-1H-pyrimidin-6-one?
2-[(4-tert-butyl-2,6-dimethylphenyl)methyl]-1H-pyrimidin-6-one has a molecular weight of 270.38 g/mol, XLogP of 3.28, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-tert-butyl-2,6-dimethylphenyl)methyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 43654583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).