2-(2,6-dimethoxyphenoxy)-1-[2-[2-methyl-5-(3-methyl-4-pyridinyl)pyrimidin-4-yl]pyrrolidin-1-yl]ethanone

C25H28N4O4 — CID 110218157

IUPAC2-(2,6-dimethoxyphenoxy)-1-[2-[2-methyl-5-(3-methyl-4-pyridinyl)pyrimidin-4-yl]pyrrolidin-1-yl]ethanone
SMILESCOc1cccc(OC)c1OCC(=O)N1CCCC1c1nc(C)ncc1-c1ccncc1C
InChIInChI=1S/C25H28N4O4/c1-16-13-26-11-10-18(16)19-14-27-17(2)28-24(19)20-7-6-12-29(20)23(30)15-33-25-21(31-3)8-5-9-22(25)32-4/h5,8-11,13-14,20H,6-7,12,15H2,1-4H3
InChIKeyWQCYVGRUWNGHSG-UHFFFAOYSA-N
MW448.52 g/mol
LogP3.92
Rot. Bonds7

About 2-(2,6-dimethoxyphenoxy)-1-[2-[2-methyl-5-(3-methyl-4-pyridinyl)pyrimidin-4-yl]pyrrolidin-1-yl]ethanone

2-(2,6-dimethoxyphenoxy)-1-[2-[2-methyl-5-(3-methyl-4-pyridinyl)pyrimidin-4-yl]pyrrolidin-1-yl]ethanone (PubChem CID 110218157) has the molecular formula C25H28N4O4 and a molecular weight of 448.52 g/mol. Its IUPAC name is 2-(2,6-dimethoxyphenoxy)-1-[2-[2-methyl-5-(3-methyl-4-pyridinyl)pyrimidin-4-yl]pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(2,6-dimethoxyphenoxy)-1-[2-[2-methyl-5-(3-methyl-4-pyridinyl)pyrimidin-4-yl]pyrrolidin-1-yl]ethanone
PubChem CID110218157
Molecular FormulaC25H28N4O4
Molecular Weight448.52 g/mol
Exact Mass448.21
IUPAC Name2-(2,6-dimethoxyphenoxy)-1-[2-[2-methyl-5-(3-methyl-4-pyridinyl)pyrimidin-4-yl]pyrrolidin-1-yl]ethanone
SMILESCOc1cccc(OC)c1OCC(=O)N1CCCC1c1nc(C)ncc1-c1ccncc1C
InChIInChI=1S/C25H28N4O4/c1-16-13-26-11-10-18(16)19-14-27-17(2)28-24(19)20-7-6-12-29(20)23(30)15-33-25-21(31-3)8-5-9-22(25)32-4/h5,8-11,13-14,20H,6-7,12,15H2,1-4H3
InChIKeyWQCYVGRUWNGHSG-UHFFFAOYSA-N
XLogP3.92
TPSA86.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.52
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-(2-ethoxy-4-methylphenoxy)-1-[2-[2-methyl-5-(3-methyl-4-pyridinyl)pyrimidin-4-yl]pyrrolidin-1-yl]ethanone
CID 110218153
1-[2-[2-methyl-5-(3-methyl-4-pyridinyl)pyrimidin-4-yl]pyrrolidin-1-yl]-2-(4-methylphenyl)ethanone
CID 110218145
1-[(2R)-2-[2-(dimethylamino)-5-(3-methyl-4-pyridinyl)pyrimidin-4-yl]pyrrolidin-1-yl]-2-(2-fluorophenoxy)ethanone
CID 92563650
1-[2-[2-(dimethylamino)-5-(3-methyl-4-pyridinyl)pyrimidin-4-yl]piperidin-1-yl]-2-methoxyethanone
CID 110245839
3-(4-ethoxyphenyl)-1-[2-[2-methyl-5-(3-methyl-4-pyridinyl)pyrimidin-4-yl]piperidin-1-yl]propan-1-one
CID 110218288
2-(2-methoxyphenoxy)-1-[2-[2-methyl-5-(piperidine-1-carbonyl)pyrimidin-4-yl]pyrrolidin-1-yl]ethanone
CID 110248302
1-[2-[2-(dimethylamino)-5-(3-methyl-4-pyridinyl)pyrimidin-4-yl]pyrrolidin-1-yl]-2-(4-methoxy-3-methylphenyl)ethanone
CID 110218163
1-[(2R)-2-[2-(dimethylamino)-5-(3-methyl-4-pyridinyl)pyrimidin-4-yl]piperidin-1-yl]-2-pyridin-2-yloxyethanone
CID 92563547
1-[2-[2-(dimethylamino)-5-(3-methyl-4-pyridinyl)pyrimidin-4-yl]piperidin-1-yl]-2-pyridin-2-yloxyethanone
CID 110218404
2-(4-methoxy-3-methylphenyl)-1-[(2S)-2-[5-(3-methyl-4-pyridinyl)-2-propylpyrimidin-4-yl]pyrrolidin-1-yl]ethanone
CID 92590544
(2-ethoxy-3-pyridinyl)-[(2S)-2-[2-methyl-5-(3-methyl-4-pyridinyl)pyrimidin-4-yl]piperidin-1-yl]methanone
CID 92593239
2-(2-methoxy-4-methylphenoxy)-1-[(2R)-2-[4-(3-methyl-4-pyridinyl)-1H-pyrazol-5-yl]pyrrolidin-1-yl]ethanone
CID 92556328

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dimethoxyphenoxy)-1-[2-[2-methyl-5-(3-methyl-4-pyridinyl)pyrimidin-4-yl]pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-(2,6-dimethoxyphenoxy)-1-[2-[2-methyl-5-(3-methyl-4-pyridinyl)pyrimidin-4-yl]pyrrolidin-1-yl]ethanone (CID 110218157) is 2-(2,6-dimethoxyphenoxy)-1-[2-[2-methyl-5-(3-methyl-4-pyridinyl)pyrimidin-4-yl]pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-(2,6-dimethoxyphenoxy)-1-[2-[2-methyl-5-(3-methyl-4-pyridinyl)pyrimidin-4-yl]pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-(2,6-dimethoxyphenoxy)-1-[2-[2-methyl-5-(3-methyl-4-pyridinyl)pyrimidin-4-yl]pyrrolidin-1-yl]ethanone is COc1cccc(OC)c1OCC(=O)N1CCCC1c1nc(C)ncc1-c1ccncc1C.
What is the InChIKey of 2-(2,6-dimethoxyphenoxy)-1-[2-[2-methyl-5-(3-methyl-4-pyridinyl)pyrimidin-4-yl]pyrrolidin-1-yl]ethanone?
The InChIKey is WQCYVGRUWNGHSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O4/c1-16-13-26-11-10-18(16)19-14-27-17(2)28-24(19)20-7-6-12-29(20)23(30)15-33-25-21(31-3)8-5-9-22(25)32-4/h5,8-11,13-14,20H,6-7,12,15H2,1-4H3.
What are the key properties of 2-(2,6-dimethoxyphenoxy)-1-[2-[2-methyl-5-(3-methyl-4-pyridinyl)pyrimidin-4-yl]pyrrolidin-1-yl]ethanone?
2-(2,6-dimethoxyphenoxy)-1-[2-[2-methyl-5-(3-methyl-4-pyridinyl)pyrimidin-4-yl]pyrrolidin-1-yl]ethanone has a molecular weight of 448.52 g/mol, XLogP of 3.92, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dimethoxyphenoxy)-1-[2-[2-methyl-5-(3-methyl-4-pyridinyl)pyrimidin-4-yl]pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 110218157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).