1-(2-tert-butyl-5-phenylpyrimidin-4-yl)ethanone

C16H18N2O — CID 58810664

IUPAC1-(2-tert-butyl-5-phenylpyrimidin-4-yl)ethanone
SMILESCC(=O)c1nc(C(C)(C)C)ncc1-c1ccccc1
InChIInChI=1S/C16H18N2O/c1-11(19)14-13(12-8-6-5-7-9-12)10-17-15(18-14)16(2,3)4/h5-10H,1-4H3
InChIKeyMENITMBBIXIKCQ-UHFFFAOYSA-N
MW254.33 g/mol
LogP3.64
Rot. Bonds2

About 1-(2-tert-butyl-5-phenylpyrimidin-4-yl)ethanone

1-(2-tert-butyl-5-phenylpyrimidin-4-yl)ethanone (PubChem CID 58810664) has the molecular formula C16H18N2O and a molecular weight of 254.33 g/mol. Its IUPAC name is 1-(2-tert-butyl-5-phenylpyrimidin-4-yl)ethanone.

Molecular Properties

Compound Name1-(2-tert-butyl-5-phenylpyrimidin-4-yl)ethanone
PubChem CID58810664
Molecular FormulaC16H18N2O
Molecular Weight254.33 g/mol
Exact Mass254.14
IUPAC Name1-(2-tert-butyl-5-phenylpyrimidin-4-yl)ethanone
SMILESCC(=O)c1nc(C(C)(C)C)ncc1-c1ccccc1
InChIInChI=1S/C16H18N2O/c1-11(19)14-13(12-8-6-5-7-9-12)10-17-15(18-14)16(2,3)4/h5-10H,1-4H3
InChIKeyMENITMBBIXIKCQ-UHFFFAOYSA-N
XLogP3.64
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2-tert-butyl-5-phenylpyrimidin-4-yl)ethanone?
The IUPAC name of 1-(2-tert-butyl-5-phenylpyrimidin-4-yl)ethanone (CID 58810664) is 1-(2-tert-butyl-5-phenylpyrimidin-4-yl)ethanone.
What is the SMILES notation for 1-(2-tert-butyl-5-phenylpyrimidin-4-yl)ethanone?
The canonical SMILES for 1-(2-tert-butyl-5-phenylpyrimidin-4-yl)ethanone is CC(=O)c1nc(C(C)(C)C)ncc1-c1ccccc1.
What is the InChIKey of 1-(2-tert-butyl-5-phenylpyrimidin-4-yl)ethanone?
The InChIKey is MENITMBBIXIKCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O/c1-11(19)14-13(12-8-6-5-7-9-12)10-17-15(18-14)16(2,3)4/h5-10H,1-4H3.
What are the key properties of 1-(2-tert-butyl-5-phenylpyrimidin-4-yl)ethanone?
1-(2-tert-butyl-5-phenylpyrimidin-4-yl)ethanone has a molecular weight of 254.33 g/mol, XLogP of 3.64, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-tert-butyl-5-phenylpyrimidin-4-yl)ethanone is sourced from PubChem (CID 58810664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).