cyclobutyl-[(2S)-2-methyl-4-[6-(2-methylphenoxy)pyrimidin-4-yl]piperazin-1-yl]methanone

C21H26N4O2 — CID 93340681

IUPACcyclobutyl-[(2S)-2-methyl-4-[6-(2-methylphenoxy)pyrimidin-4-yl]piperazin-1-yl]methanone
SMILESCc1ccccc1Oc1cc(N2CCN(C(=O)C3CCC3)[C@@H](C)C2)ncn1
InChIInChI=1S/C21H26N4O2/c1-15-6-3-4-9-18(15)27-20-12-19(22-14-23-20)24-10-11-25(16(2)13-24)21(26)17-7-5-8-17/h3-4,6,9,12,14,16-17H,5,7-8,10-11,13H2,1-2H3/t16-/m0/s1
InChIKeyYALLCYWCJDLYFM-INIZCTEOSA-N
MW366.47 g/mol
LogP3.41
Rot. Bonds4

About cyclobutyl-[(2S)-2-methyl-4-[6-(2-methylphenoxy)pyrimidin-4-yl]piperazin-1-yl]methanone

cyclobutyl-[(2S)-2-methyl-4-[6-(2-methylphenoxy)pyrimidin-4-yl]piperazin-1-yl]methanone (PubChem CID 93340681) has the molecular formula C21H26N4O2 and a molecular weight of 366.47 g/mol. Its IUPAC name is cyclobutyl-[(2S)-2-methyl-4-[6-(2-methylphenoxy)pyrimidin-4-yl]piperazin-1-yl]methanone.

Molecular Properties

Compound Namecyclobutyl-[(2S)-2-methyl-4-[6-(2-methylphenoxy)pyrimidin-4-yl]piperazin-1-yl]methanone
PubChem CID93340681
Molecular FormulaC21H26N4O2
Molecular Weight366.47 g/mol
Exact Mass366.21
IUPAC Namecyclobutyl-[(2S)-2-methyl-4-[6-(2-methylphenoxy)pyrimidin-4-yl]piperazin-1-yl]methanone
SMILESCc1ccccc1Oc1cc(N2CCN(C(=O)C3CCC3)[C@@H](C)C2)ncn1
InChIInChI=1S/C21H26N4O2/c1-15-6-3-4-9-18(15)27-20-12-19(22-14-23-20)24-10-11-25(16(2)13-24)21(26)17-7-5-8-17/h3-4,6,9,12,14,16-17H,5,7-8,10-11,13H2,1-2H3/t16-/m0/s1
InChIKeyYALLCYWCJDLYFM-INIZCTEOSA-N
XLogP3.41
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.47
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-methyl-4-[6-(2-methylphenoxy)pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 24716950
(2-chlorophenyl)-[2-methyl-4-[6-(2-methylphenoxy)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 42872692
cyclobutyl-[(2S)-4-[6-(4-methoxyphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]methanone
CID 93340767
(2S)-2-chloro-1-[(2R)-2-methyl-4-[6-(2-methylphenoxy)pyrimidin-4-yl]piperazin-1-yl]propan-1-one
CID 98754852
1-[2-methyl-4-[6-(2-methylphenoxy)pyrimidin-4-yl]piperazin-1-yl]-2-phenylethanone
CID 83289350
cyclopentyl-[2-methyl-4-[6-(3-methylphenoxy)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 83287920
1-[(2R)-4-[6-(2-methoxyphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-2-methylpropan-1-one
CID 93340843
(2R)-4-[6-(2-chlorophenoxy)pyrimidin-4-yl]-N-cyclohexyl-2-methylpiperazine-1-carboxamide
CID 93296682
4-[6-(2-chlorophenoxy)pyrimidin-4-yl]-N-cyclohexyl-2-methylpiperazine-1-carboxamide
CID 83281259
[4-[6-(2-methoxyphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-(2-methoxyphenyl)methanone
CID 42872695
1-[4-[6-(2-chlorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-2-methoxyethanone
CID 83283868
[(2S)-4-[6-(2-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-(4-methylphenyl)methanone
CID 93296936

Frequently Asked Questions

What is the IUPAC name of cyclobutyl-[(2S)-2-methyl-4-[6-(2-methylphenoxy)pyrimidin-4-yl]piperazin-1-yl]methanone?
The IUPAC name of cyclobutyl-[(2S)-2-methyl-4-[6-(2-methylphenoxy)pyrimidin-4-yl]piperazin-1-yl]methanone (CID 93340681) is cyclobutyl-[(2S)-2-methyl-4-[6-(2-methylphenoxy)pyrimidin-4-yl]piperazin-1-yl]methanone.
What is the SMILES notation for cyclobutyl-[(2S)-2-methyl-4-[6-(2-methylphenoxy)pyrimidin-4-yl]piperazin-1-yl]methanone?
The canonical SMILES for cyclobutyl-[(2S)-2-methyl-4-[6-(2-methylphenoxy)pyrimidin-4-yl]piperazin-1-yl]methanone is Cc1ccccc1Oc1cc(N2CCN(C(=O)C3CCC3)[C@@H](C)C2)ncn1.
What is the InChIKey of cyclobutyl-[(2S)-2-methyl-4-[6-(2-methylphenoxy)pyrimidin-4-yl]piperazin-1-yl]methanone?
The InChIKey is YALLCYWCJDLYFM-INIZCTEOSA-N. The full InChI is InChI=1S/C21H26N4O2/c1-15-6-3-4-9-18(15)27-20-12-19(22-14-23-20)24-10-11-25(16(2)13-24)21(26)17-7-5-8-17/h3-4,6,9,12,14,16-17H,5,7-8,10-11,13H2,1-2H3/t16-/m0/s1.
What are the key properties of cyclobutyl-[(2S)-2-methyl-4-[6-(2-methylphenoxy)pyrimidin-4-yl]piperazin-1-yl]methanone?
cyclobutyl-[(2S)-2-methyl-4-[6-(2-methylphenoxy)pyrimidin-4-yl]piperazin-1-yl]methanone has a molecular weight of 366.47 g/mol, XLogP of 3.41, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclobutyl-[(2S)-2-methyl-4-[6-(2-methylphenoxy)pyrimidin-4-yl]piperazin-1-yl]methanone is sourced from PubChem (CID 93340681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).