cyclobutyl-[(2S)-4-[6-(4-methoxyphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]methanone

C21H26N4O3 — CID 93340767

IUPACcyclobutyl-[(2S)-4-[6-(4-methoxyphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]methanone
SMILESCOc1ccc(Oc2cc(N3CCN(C(=O)C4CCC4)[C@@H](C)C3)ncn2)cc1
InChIInChI=1S/C21H26N4O3/c1-15-13-24(10-11-25(15)21(26)16-4-3-5-16)19-12-20(23-14-22-19)28-18-8-6-17(27-2)7-9-18/h6-9,12,14-16H,3-5,10-11,13H2,1-2H3/t15-/m0/s1
InChIKeyUKMMDKCEZOTUAU-HNNXBMFYSA-N
MW382.46 g/mol
LogP3.11
Rot. Bonds5

About cyclobutyl-[(2S)-4-[6-(4-methoxyphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]methanone

cyclobutyl-[(2S)-4-[6-(4-methoxyphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]methanone (PubChem CID 93340767) has the molecular formula C21H26N4O3 and a molecular weight of 382.46 g/mol. Its IUPAC name is cyclobutyl-[(2S)-4-[6-(4-methoxyphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]methanone.

Molecular Properties

Compound Namecyclobutyl-[(2S)-4-[6-(4-methoxyphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]methanone
PubChem CID93340767
Molecular FormulaC21H26N4O3
Molecular Weight382.46 g/mol
Exact Mass382.20
IUPAC Namecyclobutyl-[(2S)-4-[6-(4-methoxyphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]methanone
SMILESCOc1ccc(Oc2cc(N3CCN(C(=O)C4CCC4)[C@@H](C)C3)ncn2)cc1
InChIInChI=1S/C21H26N4O3/c1-15-13-24(10-11-25(15)21(26)16-4-3-5-16)19-12-20(23-14-22-19)28-18-8-6-17(27-2)7-9-18/h6-9,12,14-16H,3-5,10-11,13H2,1-2H3/t15-/m0/s1
InChIKeyUKMMDKCEZOTUAU-HNNXBMFYSA-N
XLogP3.11
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

cyclopentyl-[2-methyl-4-[6-(3-methylphenoxy)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 83287920
cyclobutyl-[(2S)-2-methyl-4-[6-(2-methylphenoxy)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 93340681
[(2S)-4-[6-(4-methoxyphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-(3-methoxyphenyl)methanone
CID 93340769
1-[(2R)-4-[6-(4-methoxyphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-2-phenylsulfanylethanone
CID 93340856
1-[(2S)-4-[6-(4-methoxyphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-2-phenylsulfanylethanone
CID 93340857
1-[4-[6-(4-methoxyphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-2-phenylethanone
CID 42872707
1-[4-[6-(4-chlorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]ethanone
CID 24715593
1-[(2S)-2-methyl-4-(6-phenoxypyrimidin-4-yl)piperazin-1-yl]pentan-1-one
CID 93295764
(2R)-4-[6-(2,4-difluorophenoxy)pyrimidin-4-yl]-N-(4-methoxyphenyl)-2-methylpiperazine-1-carboxamide
CID 93292146
(2S)-4-[6-(2-fluoro-5-methylphenoxy)pyrimidin-4-yl]-N-(4-methoxyphenyl)-2-methylpiperazine-1-carboxamide
CID 93292163
1-[4-[6-(4-chlorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-2-phenoxyethanone
CID 83281247
1-[(2S)-4-[6-(4-chlorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-2-phenoxyethanone
CID 93296532

Frequently Asked Questions

What is the IUPAC name of cyclobutyl-[(2S)-4-[6-(4-methoxyphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]methanone?
The IUPAC name of cyclobutyl-[(2S)-4-[6-(4-methoxyphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]methanone (CID 93340767) is cyclobutyl-[(2S)-4-[6-(4-methoxyphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]methanone.
What is the SMILES notation for cyclobutyl-[(2S)-4-[6-(4-methoxyphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]methanone?
The canonical SMILES for cyclobutyl-[(2S)-4-[6-(4-methoxyphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]methanone is COc1ccc(Oc2cc(N3CCN(C(=O)C4CCC4)[C@@H](C)C3)ncn2)cc1.
What is the InChIKey of cyclobutyl-[(2S)-4-[6-(4-methoxyphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]methanone?
The InChIKey is UKMMDKCEZOTUAU-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H26N4O3/c1-15-13-24(10-11-25(15)21(26)16-4-3-5-16)19-12-20(23-14-22-19)28-18-8-6-17(27-2)7-9-18/h6-9,12,14-16H,3-5,10-11,13H2,1-2H3/t15-/m0/s1.
What are the key properties of cyclobutyl-[(2S)-4-[6-(4-methoxyphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]methanone?
cyclobutyl-[(2S)-4-[6-(4-methoxyphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]methanone has a molecular weight of 382.46 g/mol, XLogP of 3.11, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cyclobutyl-[(2S)-4-[6-(4-methoxyphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]methanone is sourced from PubChem (CID 93340767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).