1-(4-tert-butyl-2-methylphenyl)-2-pyrimidin-4-ylethanone

C17H20N2O — CID 116832845

IUPAC1-(4-tert-butyl-2-methylphenyl)-2-pyrimidin-4-ylethanone
SMILESCc1cc(C(C)(C)C)ccc1C(=O)Cc1ccncn1
InChIInChI=1S/C17H20N2O/c1-12-9-13(17(2,3)4)5-6-15(12)16(20)10-14-7-8-18-11-19-14/h5-9,11H,10H2,1-4H3
InChIKeyZSQYWYUZPFKKPD-UHFFFAOYSA-N
MW268.36 g/mol
LogP3.51
Rot. Bonds3

About 1-(4-tert-butyl-2-methylphenyl)-2-pyrimidin-4-ylethanone

1-(4-tert-butyl-2-methylphenyl)-2-pyrimidin-4-ylethanone (PubChem CID 116832845) has the molecular formula C17H20N2O and a molecular weight of 268.36 g/mol. Its IUPAC name is 1-(4-tert-butyl-2-methylphenyl)-2-pyrimidin-4-ylethanone.

Molecular Properties

Compound Name1-(4-tert-butyl-2-methylphenyl)-2-pyrimidin-4-ylethanone
PubChem CID116832845
Molecular FormulaC17H20N2O
Molecular Weight268.36 g/mol
Exact Mass268.16
IUPAC Name1-(4-tert-butyl-2-methylphenyl)-2-pyrimidin-4-ylethanone
SMILESCc1cc(C(C)(C)C)ccc1C(=O)Cc1ccncn1
InChIInChI=1S/C17H20N2O/c1-12-9-13(17(2,3)4)5-6-15(12)16(20)10-14-7-8-18-11-19-14/h5-9,11H,10H2,1-4H3
InChIKeyZSQYWYUZPFKKPD-UHFFFAOYSA-N
XLogP3.51
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.36
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(5-tert-butyl-2-methylphenyl)-2-pyrimidin-4-ylethanone
CID 116832806
1-(6-methyl-1,3-benzodioxol-5-yl)-2-pyrimidin-4-ylethanone
CID 116832872
1-[2-methyl-4-(trifluoromethyl)phenyl]-2-pyridin-2-ylethanone
CID 102752303
1-(4-tert-butyl-2-methylphenyl)-3,3-dimethylbutan-1-one
CID 82498362
1-(2,5-dimethoxyphenyl)-2-pyrimidin-4-ylethanone
CID 116832795
1-(2-methoxy-4,6-dimethylphenyl)-2-pyrimidin-4-ylethanone
CID 116832844
1-(4-fluorophenyl)-2-pyrimidin-4-ylethanone;4-methylpyrimidine
CID 159564004
1-(4-tert-butyl-2-methylphenyl)-2-(methylamino)ethanone
CID 82493915
4-amino-1-(4-tert-butyl-2-methylphenyl)-4-methylpentan-1-one
CID 116916617
4,4-dimethyl-1-pyrimidin-4-ylpentan-3-one
CID 158821572
2-pyrimidin-4-ylacetohydrazide
CID 156821377
1-[2-chloro-3-(trifluoromethyl)phenyl]-2-pyrimidin-4-ylethanone
CID 172779255

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butyl-2-methylphenyl)-2-pyrimidin-4-ylethanone?
The IUPAC name of 1-(4-tert-butyl-2-methylphenyl)-2-pyrimidin-4-ylethanone (CID 116832845) is 1-(4-tert-butyl-2-methylphenyl)-2-pyrimidin-4-ylethanone.
What is the SMILES notation for 1-(4-tert-butyl-2-methylphenyl)-2-pyrimidin-4-ylethanone?
The canonical SMILES for 1-(4-tert-butyl-2-methylphenyl)-2-pyrimidin-4-ylethanone is Cc1cc(C(C)(C)C)ccc1C(=O)Cc1ccncn1.
What is the InChIKey of 1-(4-tert-butyl-2-methylphenyl)-2-pyrimidin-4-ylethanone?
The InChIKey is ZSQYWYUZPFKKPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O/c1-12-9-13(17(2,3)4)5-6-15(12)16(20)10-14-7-8-18-11-19-14/h5-9,11H,10H2,1-4H3.
What are the key properties of 1-(4-tert-butyl-2-methylphenyl)-2-pyrimidin-4-ylethanone?
1-(4-tert-butyl-2-methylphenyl)-2-pyrimidin-4-ylethanone has a molecular weight of 268.36 g/mol, XLogP of 3.51, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butyl-2-methylphenyl)-2-pyrimidin-4-ylethanone is sourced from PubChem (CID 116832845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).