1-[4-[(6-tert-butylpyrimidin-4-yl)methyl]piperidin-1-yl]ethanone

C16H25N3O — CID 118546878

IUPAC1-[4-[(6-tert-butylpyrimidin-4-yl)methyl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(Cc2cc(C(C)(C)C)ncn2)CC1
InChIInChI=1S/C16H25N3O/c1-12(20)19-7-5-13(6-8-19)9-14-10-15(16(2,3)4)18-11-17-14/h10-11,13H,5-9H2,1-4H3
InChIKeyYCWHZRAHEBOYIZ-UHFFFAOYSA-N
MW275.40 g/mol
LogP2.58
Rot. Bonds2

About 1-[4-[(6-tert-butylpyrimidin-4-yl)methyl]piperidin-1-yl]ethanone

1-[4-[(6-tert-butylpyrimidin-4-yl)methyl]piperidin-1-yl]ethanone (PubChem CID 118546878) has the molecular formula C16H25N3O and a molecular weight of 275.40 g/mol. Its IUPAC name is 1-[4-[(6-tert-butylpyrimidin-4-yl)methyl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[(6-tert-butylpyrimidin-4-yl)methyl]piperidin-1-yl]ethanone
PubChem CID118546878
Molecular FormulaC16H25N3O
Molecular Weight275.40 g/mol
Exact Mass275.20
IUPAC Name1-[4-[(6-tert-butylpyrimidin-4-yl)methyl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(Cc2cc(C(C)(C)C)ncn2)CC1
InChIInChI=1S/C16H25N3O/c1-12(20)19-7-5-13(6-8-19)9-14-10-15(16(2,3)4)18-11-17-14/h10-11,13H,5-9H2,1-4H3
InChIKeyYCWHZRAHEBOYIZ-UHFFFAOYSA-N
XLogP2.58
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.40
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(6-tert-butylpyrimidin-4-yl)methyl]piperidin-1-yl]ethanone?
The IUPAC name of 1-[4-[(6-tert-butylpyrimidin-4-yl)methyl]piperidin-1-yl]ethanone (CID 118546878) is 1-[4-[(6-tert-butylpyrimidin-4-yl)methyl]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[(6-tert-butylpyrimidin-4-yl)methyl]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-[(6-tert-butylpyrimidin-4-yl)methyl]piperidin-1-yl]ethanone is CC(=O)N1CCC(Cc2cc(C(C)(C)C)ncn2)CC1.
What is the InChIKey of 1-[4-[(6-tert-butylpyrimidin-4-yl)methyl]piperidin-1-yl]ethanone?
The InChIKey is YCWHZRAHEBOYIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O/c1-12(20)19-7-5-13(6-8-19)9-14-10-15(16(2,3)4)18-11-17-14/h10-11,13H,5-9H2,1-4H3.
What are the key properties of 1-[4-[(6-tert-butylpyrimidin-4-yl)methyl]piperidin-1-yl]ethanone?
1-[4-[(6-tert-butylpyrimidin-4-yl)methyl]piperidin-1-yl]ethanone has a molecular weight of 275.40 g/mol, XLogP of 2.58, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(6-tert-butylpyrimidin-4-yl)methyl]piperidin-1-yl]ethanone is sourced from PubChem (CID 118546878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).