1-[(2S)-4-[6-(2-methoxy-4-methylphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]propan-1-one

C20H26N4O3 — CID 93296533

IUPAC1-[(2S)-4-[6-(2-methoxy-4-methylphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]propan-1-one
SMILESCCC(=O)N1CCN(c2cc(Oc3ccc(C)cc3OC)ncn2)C[C@@H]1C
InChIInChI=1S/C20H26N4O3/c1-5-20(25)24-9-8-23(12-15(24)3)18-11-19(22-13-21-18)27-16-7-6-14(2)10-17(16)26-4/h6-7,10-11,13,15H,5,8-9,12H2,1-4H3/t15-/m0/s1
InChIKeyPQIHUYDNFLCGIS-HNNXBMFYSA-N
MW370.45 g/mol
LogP3.03
Rot. Bonds5

About 1-[(2S)-4-[6-(2-methoxy-4-methylphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]propan-1-one

1-[(2S)-4-[6-(2-methoxy-4-methylphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]propan-1-one (PubChem CID 93296533) has the molecular formula C20H26N4O3 and a molecular weight of 370.45 g/mol. Its IUPAC name is 1-[(2S)-4-[6-(2-methoxy-4-methylphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[(2S)-4-[6-(2-methoxy-4-methylphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]propan-1-one
PubChem CID93296533
Molecular FormulaC20H26N4O3
Molecular Weight370.45 g/mol
Exact Mass370.20
IUPAC Name1-[(2S)-4-[6-(2-methoxy-4-methylphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]propan-1-one
SMILESCCC(=O)N1CCN(c2cc(Oc3ccc(C)cc3OC)ncn2)C[C@@H]1C
InChIInChI=1S/C20H26N4O3/c1-5-20(25)24-9-8-23(12-15(24)3)18-11-19(22-13-21-18)27-16-7-6-14(2)10-17(16)26-4/h6-7,10-11,13,15H,5,8-9,12H2,1-4H3/t15-/m0/s1
InChIKeyPQIHUYDNFLCGIS-HNNXBMFYSA-N
XLogP3.03
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[(2S)-4-[6-(2-methoxy-4-methylphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]propan-1-one with MolForge

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Related Compounds

2-methoxy-1-[(2S)-4-[6-(2-methoxy-4-methylphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]ethanone
CID 93296665
1-[(2R)-4-[6-(2-fluoro-5-methylphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]propan-1-one
CID 93296568
3-chloro-1-[(2R)-4-[6-(2-methoxy-4-methylphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-2,2-dimethylpropan-1-one
CID 93296658
(4-fluorophenyl)-[4-[6-(2-methoxy-4-methylphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]methanone
CID 42807364
1-[(2R)-4-[6-(4-chloro-2-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]propan-1-one
CID 93340816
1-[(2R)-4-[6-(2-chloro-5-methylphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]hexan-1-one
CID 93296777
(3-chlorophenyl)-[4-[6-(2-methoxy-4-methylphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]methanone
CID 83286902
[4-[6-(2-methoxy-4-methylphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-(3-nitrophenyl)methanone
CID 83286913
[(2R)-4-[6-(2-methoxy-4-methylphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-(3-nitrophenyl)methanone
CID 93296537
1-[(2R)-4-[6-(2-chloro-5-methylphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-3-phenylpropan-1-one
CID 93297046
1-[(2R)-4-[6-(2-methoxyphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-2-methylpropan-1-one
CID 93340843
[4-[6-(2-methoxyphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-(2-methoxyphenyl)methanone
CID 42872695

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-4-[6-(2-methoxy-4-methylphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]propan-1-one?
The IUPAC name of 1-[(2S)-4-[6-(2-methoxy-4-methylphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]propan-1-one (CID 93296533) is 1-[(2S)-4-[6-(2-methoxy-4-methylphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]propan-1-one.
What is the SMILES notation for 1-[(2S)-4-[6-(2-methoxy-4-methylphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]propan-1-one?
The canonical SMILES for 1-[(2S)-4-[6-(2-methoxy-4-methylphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]propan-1-one is CCC(=O)N1CCN(c2cc(Oc3ccc(C)cc3OC)ncn2)C[C@@H]1C.
What is the InChIKey of 1-[(2S)-4-[6-(2-methoxy-4-methylphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]propan-1-one?
The InChIKey is PQIHUYDNFLCGIS-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H26N4O3/c1-5-20(25)24-9-8-23(12-15(24)3)18-11-19(22-13-21-18)27-16-7-6-14(2)10-17(16)26-4/h6-7,10-11,13,15H,5,8-9,12H2,1-4H3/t15-/m0/s1.
What are the key properties of 1-[(2S)-4-[6-(2-methoxy-4-methylphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]propan-1-one?
1-[(2S)-4-[6-(2-methoxy-4-methylphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]propan-1-one has a molecular weight of 370.45 g/mol, XLogP of 3.03, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-4-[6-(2-methoxy-4-methylphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]propan-1-one is sourced from PubChem (CID 93296533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).