1-(5-tert-butylpyrimidin-4-yl)butan-2-one

C12H18N2O — CID 167708910

IUPAC1-(5-tert-butylpyrimidin-4-yl)butan-2-one
SMILESCCC(=O)Cc1ncncc1C(C)(C)C
InChIInChI=1S/C12H18N2O/c1-5-9(15)6-11-10(12(2,3)4)7-13-8-14-11/h7-8H,5-6H2,1-4H3
InChIKeyZNIMJJDDKOYDNE-UHFFFAOYSA-N
MW206.29 g/mol
LogP2.30
Rot. Bonds3

About 1-(5-tert-butylpyrimidin-4-yl)butan-2-one

1-(5-tert-butylpyrimidin-4-yl)butan-2-one (PubChem CID 167708910) has the molecular formula C12H18N2O and a molecular weight of 206.29 g/mol. Its IUPAC name is 1-(5-tert-butylpyrimidin-4-yl)butan-2-one.

Molecular Properties

Compound Name1-(5-tert-butylpyrimidin-4-yl)butan-2-one
PubChem CID167708910
Molecular FormulaC12H18N2O
Molecular Weight206.29 g/mol
Exact Mass206.14
IUPAC Name1-(5-tert-butylpyrimidin-4-yl)butan-2-one
SMILESCCC(=O)Cc1ncncc1C(C)(C)C
InChIInChI=1S/C12H18N2O/c1-5-9(15)6-11-10(12(2,3)4)7-13-8-14-11/h7-8H,5-6H2,1-4H3
InChIKeyZNIMJJDDKOYDNE-UHFFFAOYSA-N
XLogP2.30
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.29
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Cyclododecapyrimidine, 5,6,7,8,9,10,11,12,13,14-decahydro-
CID 78154
1-[4-Tert-butyl-2-(trifluoromethyl)pyrimidin-5-yl]-2,2-dimethylpropan-1-one
CID 20585688
4-[2-Chloro-4-(trifluoromethyl)pyrimidin-5-yl]butan-2-one
CID 89814913
1-[2-Chloro-4-(trifluoromethyl)pyrimidin-5-yl]propan-2-one
CID 89815525
4-[2-(4-Ethyl-5-fluoropyrimidin-2-yl)ethyl]octan-3-one
CID 142121825
2-Fluoro-5-methyl-4-(3-methyloctan-3-yl)pyrimidine
CID 146377568
1-(2-Chloro-5-fluoropyrimidin-4-yl)cyclopentane-1-carboxamide
CID 166757007
1-[4-(1,1-Difluoroethyl)pyrimidin-5-yl]cyclopropane-1-carboxamide;ethane
CID 171833199
7,7-Dimethyl-5,6,7,8-tetrahydroquinazolin-5-one
CID 11355804
1-(2-Chloropyrimidin-4-yl)-3,3-dimethylbutan-2-one
CID 134987075
(3R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)methyl]cyclohexan-1-one
CID 148990391
1-[(1S,3R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)methyl]cyclohexyl]propan-2-one
CID 157747179

Frequently Asked Questions

What is the IUPAC name of 1-(5-tert-butylpyrimidin-4-yl)butan-2-one?
The IUPAC name of 1-(5-tert-butylpyrimidin-4-yl)butan-2-one (CID 167708910) is 1-(5-tert-butylpyrimidin-4-yl)butan-2-one.
What is the SMILES notation for 1-(5-tert-butylpyrimidin-4-yl)butan-2-one?
The canonical SMILES for 1-(5-tert-butylpyrimidin-4-yl)butan-2-one is CCC(=O)Cc1ncncc1C(C)(C)C.
What is the InChIKey of 1-(5-tert-butylpyrimidin-4-yl)butan-2-one?
The InChIKey is ZNIMJJDDKOYDNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O/c1-5-9(15)6-11-10(12(2,3)4)7-13-8-14-11/h7-8H,5-6H2,1-4H3.
What are the key properties of 1-(5-tert-butylpyrimidin-4-yl)butan-2-one?
1-(5-tert-butylpyrimidin-4-yl)butan-2-one has a molecular weight of 206.29 g/mol, XLogP of 2.30, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-tert-butylpyrimidin-4-yl)butan-2-one is sourced from PubChem (CID 167708910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).