2-(2-methoxy-4-methylphenoxy)-1-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]propan-1-one

C25H28N4O3 — CID 90516685

IUPAC2-(2-methoxy-4-methylphenoxy)-1-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]propan-1-one
SMILESCOc1cc(C)ccc1OC(C)C(=O)N1CCN(c2cc(-c3ccccc3)ncn2)CC1
InChIInChI=1S/C25H28N4O3/c1-18-9-10-22(23(15-18)31-3)32-19(2)25(30)29-13-11-28(12-14-29)24-16-21(26-17-27-24)20-7-5-4-6-8-20/h4-10,15-17,19H,11-14H2,1-3H3
InChIKeyNUXLCWPGXGUAPK-UHFFFAOYSA-N
MW432.52 g/mol
LogP3.58
Rot. Bonds6

About 2-(2-methoxy-4-methylphenoxy)-1-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]propan-1-one

2-(2-methoxy-4-methylphenoxy)-1-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]propan-1-one (PubChem CID 90516685) has the molecular formula C25H28N4O3 and a molecular weight of 432.52 g/mol. Its IUPAC name is 2-(2-methoxy-4-methylphenoxy)-1-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name2-(2-methoxy-4-methylphenoxy)-1-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]propan-1-one
PubChem CID90516685
Molecular FormulaC25H28N4O3
Molecular Weight432.52 g/mol
Exact Mass432.22
IUPAC Name2-(2-methoxy-4-methylphenoxy)-1-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]propan-1-one
SMILESCOc1cc(C)ccc1OC(C)C(=O)N1CCN(c2cc(-c3ccccc3)ncn2)CC1
InChIInChI=1S/C25H28N4O3/c1-18-9-10-22(23(15-18)31-3)32-19(2)25(30)29-13-11-28(12-14-29)24-16-21(26-17-27-24)20-7-5-4-6-8-20/h4-10,15-17,19H,11-14H2,1-3H3
InChIKeyNUXLCWPGXGUAPK-UHFFFAOYSA-N
XLogP3.58
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.52
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(2,4-dichlorophenoxy)-1-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]propan-1-one
CID 90516605
1-[4-[6-(3-methylphenyl)pyrimidin-4-yl]piperazin-1-yl]-2-phenoxypropan-1-one
CID 50840897
1-[4-[6-(4-ethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]-2-(3-methylphenoxy)propan-1-one
CID 121106961
2-(2-methoxy-4-methylphenoxy)-1-[4-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 56764814
(2S)-1-(4-benzylpiperazin-1-yl)-2-(2-methoxy-4-methylphenoxy)propan-1-one
CID 7694660
1-[4-[6-(4-fluorophenyl)pyrimidin-4-yl]piperazin-1-yl]-2-(4-methoxyphenoxy)propan-1-one
CID 121107235
(2R)-2-phenoxy-1-[4-(6-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]propan-1-one
CID 93477996
(2R)-1-[4-(2-methoxyphenyl)piperazin-1-yl]-2-(5-methyl-2-propan-2-ylphenoxy)propan-1-one
CID 94055687
2-(2-fluorophenoxy)-1-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]propan-1-one
CID 122343571
3-(4-methylphenyl)-6-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]pyridazine
CID 108775200
2-[4-methyl-1-oxo-1-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]pentan-2-yl]isoindole-1,3-dione
CID 108759645
1-[4-[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]-2-phenoxypropan-1-one
CID 70703532

Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxy-4-methylphenoxy)-1-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]propan-1-one?
The IUPAC name of 2-(2-methoxy-4-methylphenoxy)-1-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]propan-1-one (CID 90516685) is 2-(2-methoxy-4-methylphenoxy)-1-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for 2-(2-methoxy-4-methylphenoxy)-1-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]propan-1-one?
The canonical SMILES for 2-(2-methoxy-4-methylphenoxy)-1-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]propan-1-one is COc1cc(C)ccc1OC(C)C(=O)N1CCN(c2cc(-c3ccccc3)ncn2)CC1.
What is the InChIKey of 2-(2-methoxy-4-methylphenoxy)-1-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]propan-1-one?
The InChIKey is NUXLCWPGXGUAPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O3/c1-18-9-10-22(23(15-18)31-3)32-19(2)25(30)29-13-11-28(12-14-29)24-16-21(26-17-27-24)20-7-5-4-6-8-20/h4-10,15-17,19H,11-14H2,1-3H3.
What are the key properties of 2-(2-methoxy-4-methylphenoxy)-1-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]propan-1-one?
2-(2-methoxy-4-methylphenoxy)-1-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]propan-1-one has a molecular weight of 432.52 g/mol, XLogP of 3.58, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxy-4-methylphenoxy)-1-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 90516685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).