1-[4-(2-tert-butyl-5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]-2-(3-methoxyphenyl)ethanone

C27H32N4O2 — CID 46954737

IUPAC1-[4-(2-tert-butyl-5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]-2-(3-methoxyphenyl)ethanone
SMILESCOc1cccc(CC(=O)N2CCC(c3nc(C(C)(C)C)ncc3-c3ccncc3)CC2)c1
InChIInChI=1S/C27H32N4O2/c1-27(2,3)26-29-18-23(20-8-12-28-13-9-20)25(30-26)21-10-14-31(15-11-21)24(32)17-19-6-5-7-22(16-19)33-4/h5-9,12-13,16,18,21H,10-11,14-15,17H2,1-4H3
InChIKeyIMKBPXNXTINXOP-UHFFFAOYSA-N
MW444.58 g/mol
LogP4.79
Rot. Bonds5

About 1-[4-(2-tert-butyl-5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]-2-(3-methoxyphenyl)ethanone

1-[4-(2-tert-butyl-5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]-2-(3-methoxyphenyl)ethanone (PubChem CID 46954737) has the molecular formula C27H32N4O2 and a molecular weight of 444.58 g/mol. Its IUPAC name is 1-[4-(2-tert-butyl-5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]-2-(3-methoxyphenyl)ethanone.

Molecular Properties

Compound Name1-[4-(2-tert-butyl-5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]-2-(3-methoxyphenyl)ethanone
PubChem CID46954737
Molecular FormulaC27H32N4O2
Molecular Weight444.58 g/mol
Exact Mass444.25
IUPAC Name1-[4-(2-tert-butyl-5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]-2-(3-methoxyphenyl)ethanone
SMILESCOc1cccc(CC(=O)N2CCC(c3nc(C(C)(C)C)ncc3-c3ccncc3)CC2)c1
InChIInChI=1S/C27H32N4O2/c1-27(2,3)26-29-18-23(20-8-12-28-13-9-20)25(30-26)21-10-14-31(15-11-21)24(32)17-19-6-5-7-22(16-19)33-4/h5-9,12-13,16,18,21H,10-11,14-15,17H2,1-4H3
InChIKeyIMKBPXNXTINXOP-UHFFFAOYSA-N
XLogP4.79
TPSA68.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.58
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[4-(2-tert-butyl-5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]-2-(3-methoxyphenyl)ethanone with MolForge

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Related Compounds

2-(4-methoxyphenyl)-1-[4-(2-methyl-5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]ethanone
CID 16669839
1-[4-(2-tert-butyl-5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]ethanone
CID 46965171
[4-(2-tert-butyl-5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]-pyridin-3-ylmethanone
CID 46965180
4-[(3R)-1-[2-(3-methoxyphenyl)acetyl]pyrrolidin-3-yl]-2-pyridin-4-yl-1H-pyrimidin-6-one
CID 136850293
[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]-(3,4-difluorophenyl)methanone
CID 46954742
2-(3-methoxyphenyl)-1-[4-[5-(3-methoxyphenyl)-1,2,4-oxadiazol-3-yl]piperidin-1-yl]ethanone
CID 53121815
1-[4-(2-methyl-5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]-2-thiophen-2-ylethanone
CID 16669837
2-(3-methoxyphenyl)-1-[(3R)-3-(3-methylimidazo[4,5-c]pyridin-2-yl)pyrrolidin-1-yl]ethanone
CID 95112565
1-[4-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]-2-(3-methoxyphenyl)ethanone
CID 70758401
1-[4-[2-(dimethylamino)-5-pyrimidin-5-ylpyrimidin-4-yl]piperidin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 92618094
1-[(3R)-3-[6-(3-methoxyphenyl)pyrazin-2-yl]piperidin-1-yl]-2-pyridin-4-ylethanone
CID 95819824

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-tert-butyl-5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]-2-(3-methoxyphenyl)ethanone?
The IUPAC name of 1-[4-(2-tert-butyl-5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]-2-(3-methoxyphenyl)ethanone (CID 46954737) is 1-[4-(2-tert-butyl-5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]-2-(3-methoxyphenyl)ethanone.
What is the SMILES notation for 1-[4-(2-tert-butyl-5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]-2-(3-methoxyphenyl)ethanone?
The canonical SMILES for 1-[4-(2-tert-butyl-5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]-2-(3-methoxyphenyl)ethanone is COc1cccc(CC(=O)N2CCC(c3nc(C(C)(C)C)ncc3-c3ccncc3)CC2)c1.
What is the InChIKey of 1-[4-(2-tert-butyl-5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]-2-(3-methoxyphenyl)ethanone?
The InChIKey is IMKBPXNXTINXOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O2/c1-27(2,3)26-29-18-23(20-8-12-28-13-9-20)25(30-26)21-10-14-31(15-11-21)24(32)17-19-6-5-7-22(16-19)33-4/h5-9,12-13,16,18,21H,10-11,14-15,17H2,1-4H3.
What are the key properties of 1-[4-(2-tert-butyl-5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]-2-(3-methoxyphenyl)ethanone?
1-[4-(2-tert-butyl-5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]-2-(3-methoxyphenyl)ethanone has a molecular weight of 444.58 g/mol, XLogP of 4.79, 5 rotatable bonds, 0 hydrogen bond donors, and 5 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]-2-(3-methoxyphenyl)ethanone is sourced from PubChem (CID 46954737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).