1-[(2R)-4-[6-(2-chloro-5-methylphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]hexan-1-one

C22H29ClN4O2 — CID 93296777

IUPAC1-[(2R)-4-[6-(2-chloro-5-methylphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]hexan-1-one
SMILESCCCCCC(=O)N1CCN(c2cc(Oc3cc(C)ccc3Cl)ncn2)C[C@H]1C
InChIInChI=1S/C22H29ClN4O2/c1-4-5-6-7-22(28)27-11-10-26(14-17(27)3)20-13-21(25-15-24-20)29-19-12-16(2)8-9-18(19)23/h8-9,12-13,15,17H,4-7,10-11,14H2,1-3H3/t17-/m1/s1
InChIKeyIKUOTLONBAYAIS-QGZVFWFLSA-N
MW416.95 g/mol
LogP4.85
Rot. Bonds7

About 1-[(2R)-4-[6-(2-chloro-5-methylphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]hexan-1-one

1-[(2R)-4-[6-(2-chloro-5-methylphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]hexan-1-one (PubChem CID 93296777) has the molecular formula C22H29ClN4O2 and a molecular weight of 416.95 g/mol. Its IUPAC name is 1-[(2R)-4-[6-(2-chloro-5-methylphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]hexan-1-one.

Molecular Properties

Compound Name1-[(2R)-4-[6-(2-chloro-5-methylphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]hexan-1-one
PubChem CID93296777
Molecular FormulaC22H29ClN4O2
Molecular Weight416.95 g/mol
Exact Mass416.20
IUPAC Name1-[(2R)-4-[6-(2-chloro-5-methylphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]hexan-1-one
SMILESCCCCCC(=O)N1CCN(c2cc(Oc3cc(C)ccc3Cl)ncn2)C[C@H]1C
InChIInChI=1S/C22H29ClN4O2/c1-4-5-6-7-22(28)27-11-10-26(14-17(27)3)20-13-21(25-15-24-20)29-19-12-16(2)8-9-18(19)23/h8-9,12-13,15,17H,4-7,10-11,14H2,1-3H3/t17-/m1/s1
InChIKeyIKUOTLONBAYAIS-QGZVFWFLSA-N
XLogP4.85
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.95
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[(2R)-4-[6-(2-chloro-5-methylphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-3-phenylpropan-1-one
CID 93297046
1-[(2S)-4-[6-(2-methoxy-4-methylphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]propan-1-one
CID 93296533
1-[(2S)-4-[6-(4-fluoro-2-methylphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]heptan-1-one
CID 93296860
1-[(2R)-4-[6-(2-fluoro-5-methylphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]propan-1-one
CID 93296568
2-methoxy-1-[(2S)-4-[6-(2-methoxy-4-methylphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]ethanone
CID 93296665
1-[(2S)-2-methyl-4-(6-phenoxypyrimidin-4-yl)piperazin-1-yl]pentan-1-one
CID 93295764
1-[4-[6-(2-chlorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-2-methoxyethanone
CID 83283868
1-[(2R)-4-[6-(2-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]butan-1-one
CID 93296512
4-(2-chloro-5-methylphenoxy)-6-[(3R)-4-(4-chlorophenyl)sulfonyl-3-methylpiperazin-1-yl]pyrimidine
CID 93296722
3-chloro-1-[(2R)-4-[6-(2-methoxy-4-methylphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-2,2-dimethylpropan-1-one
CID 93296658
1-[(2R)-4-[6-(4-chloro-2-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]propan-1-one
CID 93340816
[(2S)-4-[6-(2-chloro-4-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-(4-methylphenyl)methanone
CID 93297113

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-4-[6-(2-chloro-5-methylphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]hexan-1-one?
The IUPAC name of 1-[(2R)-4-[6-(2-chloro-5-methylphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]hexan-1-one (CID 93296777) is 1-[(2R)-4-[6-(2-chloro-5-methylphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]hexan-1-one.
What is the SMILES notation for 1-[(2R)-4-[6-(2-chloro-5-methylphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]hexan-1-one?
The canonical SMILES for 1-[(2R)-4-[6-(2-chloro-5-methylphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]hexan-1-one is CCCCCC(=O)N1CCN(c2cc(Oc3cc(C)ccc3Cl)ncn2)C[C@H]1C.
What is the InChIKey of 1-[(2R)-4-[6-(2-chloro-5-methylphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]hexan-1-one?
The InChIKey is IKUOTLONBAYAIS-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H29ClN4O2/c1-4-5-6-7-22(28)27-11-10-26(14-17(27)3)20-13-21(25-15-24-20)29-19-12-16(2)8-9-18(19)23/h8-9,12-13,15,17H,4-7,10-11,14H2,1-3H3/t17-/m1/s1.
What are the key properties of 1-[(2R)-4-[6-(2-chloro-5-methylphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]hexan-1-one?
1-[(2R)-4-[6-(2-chloro-5-methylphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]hexan-1-one has a molecular weight of 416.95 g/mol, XLogP of 4.85, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-4-[6-(2-chloro-5-methylphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]hexan-1-one is sourced from PubChem (CID 93296777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).