1-[4-(2-tert-butyl-5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]ethanone

C20H26N4O — CID 46965171

IUPAC1-[4-(2-tert-butyl-5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(c2nc(C(C)(C)C)ncc2-c2ccncc2)CC1
InChIInChI=1S/C20H26N4O/c1-14(25)24-11-7-16(8-12-24)18-17(15-5-9-21-10-6-15)13-22-19(23-18)20(2,3)4/h5-6,9-10,13,16H,7-8,11-12H2,1-4H3
InChIKeyBFRAVJWMCNTWPW-UHFFFAOYSA-N
MW338.46 g/mol
LogP3.56
Rot. Bonds2

About 1-[4-(2-tert-butyl-5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]ethanone

1-[4-(2-tert-butyl-5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]ethanone (PubChem CID 46965171) has the molecular formula C20H26N4O and a molecular weight of 338.46 g/mol. Its IUPAC name is 1-[4-(2-tert-butyl-5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-(2-tert-butyl-5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]ethanone
PubChem CID46965171
Molecular FormulaC20H26N4O
Molecular Weight338.46 g/mol
Exact Mass338.21
IUPAC Name1-[4-(2-tert-butyl-5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(c2nc(C(C)(C)C)ncc2-c2ccncc2)CC1
InChIInChI=1S/C20H26N4O/c1-14(25)24-11-7-16(8-12-24)18-17(15-5-9-21-10-6-15)13-22-19(23-18)20(2,3)4/h5-6,9-10,13,16H,7-8,11-12H2,1-4H3
InChIKeyBFRAVJWMCNTWPW-UHFFFAOYSA-N
XLogP3.56
TPSA58.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.46
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[4-(2-tert-butyl-5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]-(4-fluorophenyl)methanone
CID 46965174
[4-(2-tert-butyl-5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]-pyridin-3-ylmethanone
CID 46965180
[4-(2-tert-butyl-5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]-(3,4-difluorophenyl)methanone
CID 46954742
1-[4-(2-tert-butyl-5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]-2-(3-methoxyphenyl)ethanone
CID 46954737
1-[4-(2,5-dipyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]-2,2-dimethylpropan-1-one
CID 46965194
cyclopropyl-[4-(2,5-dipyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]methanone
CID 46965192
[4-(2-methyl-5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]-pyridin-2-ylmethanone
CID 16669455
[4-(2-methyl-5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]-(1,2-thiazol-4-yl)methanone
CID 16669854
1-[(3S)-3-(2,5-dipyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]-2,2-dimethylpropan-1-one
CID 51583946
2-(4-methoxyphenyl)-1-[4-(2-methyl-5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]ethanone
CID 16669839
1-[(3R)-3-(2-pyridin-2-yl-5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]ethanone
CID 51583286
[4-(2,5-dipyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]-thiophen-2-ylmethanone
CID 46954753

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-tert-butyl-5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]ethanone?
The IUPAC name of 1-[4-(2-tert-butyl-5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]ethanone (CID 46965171) is 1-[4-(2-tert-butyl-5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-(2-tert-butyl-5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-(2-tert-butyl-5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]ethanone is CC(=O)N1CCC(c2nc(C(C)(C)C)ncc2-c2ccncc2)CC1.
What is the InChIKey of 1-[4-(2-tert-butyl-5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]ethanone?
The InChIKey is BFRAVJWMCNTWPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O/c1-14(25)24-11-7-16(8-12-24)18-17(15-5-9-21-10-6-15)13-22-19(23-18)20(2,3)4/h5-6,9-10,13,16H,7-8,11-12H2,1-4H3.
What are the key properties of 1-[4-(2-tert-butyl-5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]ethanone?
1-[4-(2-tert-butyl-5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]ethanone has a molecular weight of 338.46 g/mol, XLogP of 3.56, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-tert-butyl-5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]ethanone is sourced from PubChem (CID 46965171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).