tert-butyl 4-[6-[4-(2-methylsulfanylphenyl)imidazol-1-yl]pyrimidin-4-yl]oxypiperidine-1-carboxylate

C24H29N5O3S — CID 71498243

IUPACtert-butyl 4-[6-[4-(2-methylsulfanylphenyl)imidazol-1-yl]pyrimidin-4-yl]oxypiperidine-1-carboxylate
SMILESCSc1ccccc1-c1cn(-c2cc(OC3CCN(C(=O)OC(C)(C)C)CC3)ncn2)cn1
InChIInChI=1S/C24H29N5O3S/c1-24(2,3)32-23(30)28-11-9-17(10-12-28)31-22-13-21(25-15-26-22)29-14-19(27-16-29)18-7-5-6-8-20(18)33-4/h5-8,13-17H,9-12H2,1-4H3
InChIKeyYQQXEULVEUYQIE-UHFFFAOYSA-N
MW467.60 g/mol
LogP4.83
Rot. Bonds5

About tert-butyl 4-[6-[4-(2-methylsulfanylphenyl)imidazol-1-yl]pyrimidin-4-yl]oxypiperidine-1-carboxylate

tert-butyl 4-[6-[4-(2-methylsulfanylphenyl)imidazol-1-yl]pyrimidin-4-yl]oxypiperidine-1-carboxylate (PubChem CID 71498243) has the molecular formula C24H29N5O3S and a molecular weight of 467.60 g/mol. Its IUPAC name is tert-butyl 4-[6-[4-(2-methylsulfanylphenyl)imidazol-1-yl]pyrimidin-4-yl]oxypiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[6-[4-(2-methylsulfanylphenyl)imidazol-1-yl]pyrimidin-4-yl]oxypiperidine-1-carboxylate
PubChem CID71498243
Molecular FormulaC24H29N5O3S
Molecular Weight467.60 g/mol
Exact Mass467.20
IUPAC Nametert-butyl 4-[6-[4-(2-methylsulfanylphenyl)imidazol-1-yl]pyrimidin-4-yl]oxypiperidine-1-carboxylate
SMILESCSc1ccccc1-c1cn(-c2cc(OC3CCN(C(=O)OC(C)(C)C)CC3)ncn2)cn1
InChIInChI=1S/C24H29N5O3S/c1-24(2,3)32-23(30)28-11-9-17(10-12-28)31-22-13-21(25-15-26-22)29-14-19(27-16-29)18-7-5-6-8-20(18)33-4/h5-8,13-17H,9-12H2,1-4H3
InChIKeyYQQXEULVEUYQIE-UHFFFAOYSA-N
XLogP4.83
TPSA82.37 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.60
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

tert-butyl 4-[6-[4-(3,4-dichlorophenyl)imidazol-1-yl]pyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 71498282
tert-butyl 4-(6-aminopyrimidin-4-yl)oxypiperidine-1-carboxylate
CID 58167449
2-methyl-1-[4-[6-(4-phenylimidazol-1-yl)pyrimidin-4-yl]oxypiperidin-1-yl]propan-1-one
CID 71497994
tert-butyl 4-[[4-[(1R)-1-hydroxyethyl]-2-pyridinyl]oxy]piperidine-1-carboxylate
CID 124636303
tert-butyl 4-[6-[(6-acetyl-4-methyl-3-pyridinyl)amino]pyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 150400924
tert-butyl 4-pyrazin-2-yloxypiperidine-1-carboxylate;ethane
CID 46739871
tert-butyl 4-[1-(6-phenylmethoxypyrimidin-4-yl)piperidin-4-yl]piperidine-1-carboxylate
CID 59178855
tert-butyl 4-(6-propan-2-yloxypyrimidin-4-yl)piperazine-1-carboxylate
CID 66748395
tert-butyl 4-[(5-ethyl-2-pyridinyl)oxy]piperidine-1-carboxylate
CID 134497281
tert-butyl 4-[4-(2-methylphenyl)-2-pyridin-2-ylphenoxy]piperidine-1-carboxylate
CID 175122139
CID 87724538
CID 87724538
tert-butyl 4-(2-fluorophenyl)sulfanylpiperidine-1-carboxylate
CID 118159157

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[6-[4-(2-methylsulfanylphenyl)imidazol-1-yl]pyrimidin-4-yl]oxypiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[6-[4-(2-methylsulfanylphenyl)imidazol-1-yl]pyrimidin-4-yl]oxypiperidine-1-carboxylate (CID 71498243) is tert-butyl 4-[6-[4-(2-methylsulfanylphenyl)imidazol-1-yl]pyrimidin-4-yl]oxypiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[6-[4-(2-methylsulfanylphenyl)imidazol-1-yl]pyrimidin-4-yl]oxypiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[6-[4-(2-methylsulfanylphenyl)imidazol-1-yl]pyrimidin-4-yl]oxypiperidine-1-carboxylate is CSc1ccccc1-c1cn(-c2cc(OC3CCN(C(=O)OC(C)(C)C)CC3)ncn2)cn1.
What is the InChIKey of tert-butyl 4-[6-[4-(2-methylsulfanylphenyl)imidazol-1-yl]pyrimidin-4-yl]oxypiperidine-1-carboxylate?
The InChIKey is YQQXEULVEUYQIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5O3S/c1-24(2,3)32-23(30)28-11-9-17(10-12-28)31-22-13-21(25-15-26-22)29-14-19(27-16-29)18-7-5-6-8-20(18)33-4/h5-8,13-17H,9-12H2,1-4H3.
What are the key properties of tert-butyl 4-[6-[4-(2-methylsulfanylphenyl)imidazol-1-yl]pyrimidin-4-yl]oxypiperidine-1-carboxylate?
tert-butyl 4-[6-[4-(2-methylsulfanylphenyl)imidazol-1-yl]pyrimidin-4-yl]oxypiperidine-1-carboxylate has a molecular weight of 467.60 g/mol, XLogP of 4.83, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[6-[4-(2-methylsulfanylphenyl)imidazol-1-yl]pyrimidin-4-yl]oxypiperidine-1-carboxylate is sourced from PubChem (CID 71498243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).