1-[(2S)-2-methyl-4-(6-phenoxypyrimidin-4-yl)piperazin-1-yl]pentan-1-one

C20H26N4O2 — CID 93295764

IUPAC1-[(2S)-2-methyl-4-(6-phenoxypyrimidin-4-yl)piperazin-1-yl]pentan-1-one
SMILESCCCCC(=O)N1CCN(c2cc(Oc3ccccc3)ncn2)C[C@@H]1C
InChIInChI=1S/C20H26N4O2/c1-3-4-10-20(25)24-12-11-23(14-16(24)2)18-13-19(22-15-21-18)26-17-8-6-5-7-9-17/h5-9,13,15-16H,3-4,10-12,14H2,1-2H3/t16-/m0/s1
InChIKeyVKZDTZGUTSAMPT-INIZCTEOSA-N
MW354.45 g/mol
LogP3.50
Rot. Bonds6

About 1-[(2S)-2-methyl-4-(6-phenoxypyrimidin-4-yl)piperazin-1-yl]pentan-1-one

1-[(2S)-2-methyl-4-(6-phenoxypyrimidin-4-yl)piperazin-1-yl]pentan-1-one (PubChem CID 93295764) has the molecular formula C20H26N4O2 and a molecular weight of 354.45 g/mol. Its IUPAC name is 1-[(2S)-2-methyl-4-(6-phenoxypyrimidin-4-yl)piperazin-1-yl]pentan-1-one.

Molecular Properties

Compound Name1-[(2S)-2-methyl-4-(6-phenoxypyrimidin-4-yl)piperazin-1-yl]pentan-1-one
PubChem CID93295764
Molecular FormulaC20H26N4O2
Molecular Weight354.45 g/mol
Exact Mass354.21
IUPAC Name1-[(2S)-2-methyl-4-(6-phenoxypyrimidin-4-yl)piperazin-1-yl]pentan-1-one
SMILESCCCCC(=O)N1CCN(c2cc(Oc3ccccc3)ncn2)C[C@@H]1C
InChIInChI=1S/C20H26N4O2/c1-3-4-10-20(25)24-12-11-23(14-16(24)2)18-13-19(22-15-21-18)26-17-8-6-5-7-9-17/h5-9,13,15-16H,3-4,10-12,14H2,1-2H3/t16-/m0/s1
InChIKeyVKZDTZGUTSAMPT-INIZCTEOSA-N
XLogP3.50
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(2R)-4-[6-(3-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]butan-1-one
CID 93296671
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
1-[4-[6-(4-methoxyphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-2-phenylethanone
CID 42872707
1-[(2R)-4-[6-(2-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]butan-1-one
CID 93296512
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-[2-methyl-4-[6-(3-methylphenoxy)pyrimidin-4-yl]piperazin-1-yl]-2-phenylethanone
CID 83287924
1-[4-[6-(3-chlorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-2-phenylethanone
CID 83281254
1-[(2R)-4-[6-(2-chloro-5-methylphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]hexan-1-one
CID 93296777
1-[(2S)-4-[6-(4-fluoro-2-methylphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]heptan-1-one
CID 93296860
3-cyclopentyl-1-[(2S)-4-[6-(3-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]propan-1-one
CID 93296835

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-methyl-4-(6-phenoxypyrimidin-4-yl)piperazin-1-yl]pentan-1-one?
The IUPAC name of 1-[(2S)-2-methyl-4-(6-phenoxypyrimidin-4-yl)piperazin-1-yl]pentan-1-one (CID 93295764) is 1-[(2S)-2-methyl-4-(6-phenoxypyrimidin-4-yl)piperazin-1-yl]pentan-1-one.
What is the SMILES notation for 1-[(2S)-2-methyl-4-(6-phenoxypyrimidin-4-yl)piperazin-1-yl]pentan-1-one?
The canonical SMILES for 1-[(2S)-2-methyl-4-(6-phenoxypyrimidin-4-yl)piperazin-1-yl]pentan-1-one is CCCCC(=O)N1CCN(c2cc(Oc3ccccc3)ncn2)C[C@@H]1C.
What is the InChIKey of 1-[(2S)-2-methyl-4-(6-phenoxypyrimidin-4-yl)piperazin-1-yl]pentan-1-one?
The InChIKey is VKZDTZGUTSAMPT-INIZCTEOSA-N. The full InChI is InChI=1S/C20H26N4O2/c1-3-4-10-20(25)24-12-11-23(14-16(24)2)18-13-19(22-15-21-18)26-17-8-6-5-7-9-17/h5-9,13,15-16H,3-4,10-12,14H2,1-2H3/t16-/m0/s1.
What are the key properties of 1-[(2S)-2-methyl-4-(6-phenoxypyrimidin-4-yl)piperazin-1-yl]pentan-1-one?
1-[(2S)-2-methyl-4-(6-phenoxypyrimidin-4-yl)piperazin-1-yl]pentan-1-one has a molecular weight of 354.45 g/mol, XLogP of 3.50, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-methyl-4-(6-phenoxypyrimidin-4-yl)piperazin-1-yl]pentan-1-one is sourced from PubChem (CID 93295764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).