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

C17H27N3O — CID 118546910

IUPAC1-[4-[(6-tert-butylpyrimidin-4-yl)methyl]piperidin-1-yl]propan-1-one
SMILESCCC(=O)N1CCC(Cc2cc(C(C)(C)C)ncn2)CC1
InChIInChI=1S/C17H27N3O/c1-5-16(21)20-8-6-13(7-9-20)10-14-11-15(17(2,3)4)19-12-18-14/h11-13H,5-10H2,1-4H3
InChIKeyHPGOCUHFEXGYNX-UHFFFAOYSA-N
MW289.42 g/mol
LogP2.97
Rot. Bonds3

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

1-[4-[(6-tert-butylpyrimidin-4-yl)methyl]piperidin-1-yl]propan-1-one (PubChem CID 118546910) has the molecular formula C17H27N3O and a molecular weight of 289.42 g/mol. Its IUPAC name is 1-[4-[(6-tert-butylpyrimidin-4-yl)methyl]piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[4-[(6-tert-butylpyrimidin-4-yl)methyl]piperidin-1-yl]propan-1-one
PubChem CID118546910
Molecular FormulaC17H27N3O
Molecular Weight289.42 g/mol
Exact Mass289.22
IUPAC Name1-[4-[(6-tert-butylpyrimidin-4-yl)methyl]piperidin-1-yl]propan-1-one
SMILESCCC(=O)N1CCC(Cc2cc(C(C)(C)C)ncn2)CC1
InChIInChI=1S/C17H27N3O/c1-5-16(21)20-8-6-13(7-9-20)10-14-11-15(17(2,3)4)19-12-18-14/h11-13H,5-10H2,1-4H3
InChIKeyHPGOCUHFEXGYNX-UHFFFAOYSA-N
XLogP2.97
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-[(6-tert-butylpyrimidin-4-yl)methyl]piperidin-1-yl]ethanone
CID 118546878
1-[4-[(6-tert-butylpyrimidin-4-yl)methyl]piperidin-1-yl]-2-methylpropan-1-one
CID 118546911
1-[4-[[6-[(6-methyl-2-pyridinyl)amino]pyrimidin-4-yl]methyl]piperidin-1-yl]propan-1-one
CID 95843641
1-[4-[[6-(methylamino)pyrimidin-4-yl]methyl]piperidin-1-yl]ethanone
CID 95830306
2,2-dimethyl-1-[4-[[6-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-yl]methyl]piperidin-1-yl]propan-1-one
CID 110101070
1-[3-[(6-chloropyrimidin-4-yl)methyl]pyrrolidin-1-yl]ethanone
CID 167995722
1-[(3S)-3-[[6-(methylamino)pyrimidin-4-yl]methyl]pyrrolidin-1-yl]ethanone
CID 95841407
6-[[1-(2-cyclopentylacetyl)azepan-4-yl]methyl]pyrimidine-4-carboxamide
CID 110110378
3-methyl-1-[4-[[6-(pyrimidin-2-ylamino)pyrimidin-4-yl]methyl]piperidin-1-yl]butan-1-one
CID 95822158
tert-butyl 4-[[6-(cyclopropylmethyl)pyrimidin-4-yl]amino]piperidine-1-carboxylate
CID 126849561
1-[4-[[6-[(4,6-dimethylpyrimidin-2-yl)amino]pyrimidin-4-yl]methyl]piperidin-1-yl]ethanone
CID 95821893
6-[[1-[2-(4-fluorophenyl)acetyl]azepan-4-yl]methyl]pyrimidine-4-carboxamide
CID 110110360

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(6-tert-butylpyrimidin-4-yl)methyl]piperidin-1-yl]propan-1-one?
The IUPAC name of 1-[4-[(6-tert-butylpyrimidin-4-yl)methyl]piperidin-1-yl]propan-1-one (CID 118546910) is 1-[4-[(6-tert-butylpyrimidin-4-yl)methyl]piperidin-1-yl]propan-1-one.
What is the SMILES notation for 1-[4-[(6-tert-butylpyrimidin-4-yl)methyl]piperidin-1-yl]propan-1-one?
The canonical SMILES for 1-[4-[(6-tert-butylpyrimidin-4-yl)methyl]piperidin-1-yl]propan-1-one is CCC(=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]propan-1-one?
The InChIKey is HPGOCUHFEXGYNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O/c1-5-16(21)20-8-6-13(7-9-20)10-14-11-15(17(2,3)4)19-12-18-14/h11-13H,5-10H2,1-4H3.
What are the key properties of 1-[4-[(6-tert-butylpyrimidin-4-yl)methyl]piperidin-1-yl]propan-1-one?
1-[4-[(6-tert-butylpyrimidin-4-yl)methyl]piperidin-1-yl]propan-1-one has a molecular weight of 289.42 g/mol, XLogP of 2.97, 3 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]propan-1-one is sourced from PubChem (CID 118546910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).