2-(2-ethoxy-4-methylphenoxy)-1-[2-[2-methyl-5-(3-methyl-4-pyridinyl)pyrimidin-4-yl]pyrrolidin-1-yl]ethanone

C26H30N4O3 — CID 110218153

IUPAC2-(2-ethoxy-4-methylphenoxy)-1-[2-[2-methyl-5-(3-methyl-4-pyridinyl)pyrimidin-4-yl]pyrrolidin-1-yl]ethanone
SMILESCCOc1cc(C)ccc1OCC(=O)N1CCCC1c1nc(C)ncc1-c1ccncc1C
InChIInChI=1S/C26H30N4O3/c1-5-32-24-13-17(2)8-9-23(24)33-16-25(31)30-12-6-7-22(30)26-21(15-28-19(4)29-26)20-10-11-27-14-18(20)3/h8-11,13-15,22H,5-7,12,16H2,1-4H3
InChIKeyFTMIBVMANAXZTL-UHFFFAOYSA-N
MW446.55 g/mol
LogP4.61
Rot. Bonds7

About 2-(2-ethoxy-4-methylphenoxy)-1-[2-[2-methyl-5-(3-methyl-4-pyridinyl)pyrimidin-4-yl]pyrrolidin-1-yl]ethanone

2-(2-ethoxy-4-methylphenoxy)-1-[2-[2-methyl-5-(3-methyl-4-pyridinyl)pyrimidin-4-yl]pyrrolidin-1-yl]ethanone (PubChem CID 110218153) has the molecular formula C26H30N4O3 and a molecular weight of 446.55 g/mol. Its IUPAC name is 2-(2-ethoxy-4-methylphenoxy)-1-[2-[2-methyl-5-(3-methyl-4-pyridinyl)pyrimidin-4-yl]pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(2-ethoxy-4-methylphenoxy)-1-[2-[2-methyl-5-(3-methyl-4-pyridinyl)pyrimidin-4-yl]pyrrolidin-1-yl]ethanone
PubChem CID110218153
Molecular FormulaC26H30N4O3
Molecular Weight446.55 g/mol
Exact Mass446.23
IUPAC Name2-(2-ethoxy-4-methylphenoxy)-1-[2-[2-methyl-5-(3-methyl-4-pyridinyl)pyrimidin-4-yl]pyrrolidin-1-yl]ethanone
SMILESCCOc1cc(C)ccc1OCC(=O)N1CCCC1c1nc(C)ncc1-c1ccncc1C
InChIInChI=1S/C26H30N4O3/c1-5-32-24-13-17(2)8-9-23(24)33-16-25(31)30-12-6-7-22(30)26-21(15-28-19(4)29-26)20-10-11-27-14-18(20)3/h8-11,13-15,22H,5-7,12,16H2,1-4H3
InChIKeyFTMIBVMANAXZTL-UHFFFAOYSA-N
XLogP4.61
TPSA77.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.55
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(2,6-dimethoxyphenoxy)-1-[2-[2-methyl-5-(3-methyl-4-pyridinyl)pyrimidin-4-yl]pyrrolidin-1-yl]ethanone
CID 110218157
1-[2-[2-methyl-5-(3-methyl-4-pyridinyl)pyrimidin-4-yl]pyrrolidin-1-yl]-2-(4-methylphenyl)ethanone
CID 110218145
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-methoxy-4-methylphenoxy)-1-[(2R)-2-[4-(3-methyl-4-pyridinyl)-1H-pyrazol-5-yl]pyrrolidin-1-yl]ethanone
CID 92556328
(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-[2-(2-propyl-5-pyridin-4-ylpyrimidin-4-yl)pyrrolidin-1-yl]ethanone
CID 110218112
[(2S)-2-[2-methyl-5-(3-methyl-4-pyridinyl)pyrimidin-4-yl]piperidin-1-yl]-(4-methylthiophen-2-yl)methanone
CID 92554818
[(2R)-2-[2-methyl-5-(3-methyl-4-pyridinyl)pyrimidin-4-yl]piperidin-1-yl]-(4-methylthiophen-2-yl)methanone
CID 92554817
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
2-(2,4-dimethylphenoxy)-1-(2-pyridin-4-ylpyrrolidin-1-yl)ethanone
CID 86920438
2-(4-methoxy-3-methylphenyl)-1-[(2S)-2-[5-(3-methyl-4-pyridinyl)-2-propylpyrimidin-4-yl]pyrrolidin-1-yl]ethanone
CID 92590544

Frequently Asked Questions

What is the IUPAC name of 2-(2-ethoxy-4-methylphenoxy)-1-[2-[2-methyl-5-(3-methyl-4-pyridinyl)pyrimidin-4-yl]pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-(2-ethoxy-4-methylphenoxy)-1-[2-[2-methyl-5-(3-methyl-4-pyridinyl)pyrimidin-4-yl]pyrrolidin-1-yl]ethanone (CID 110218153) is 2-(2-ethoxy-4-methylphenoxy)-1-[2-[2-methyl-5-(3-methyl-4-pyridinyl)pyrimidin-4-yl]pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-(2-ethoxy-4-methylphenoxy)-1-[2-[2-methyl-5-(3-methyl-4-pyridinyl)pyrimidin-4-yl]pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-(2-ethoxy-4-methylphenoxy)-1-[2-[2-methyl-5-(3-methyl-4-pyridinyl)pyrimidin-4-yl]pyrrolidin-1-yl]ethanone is CCOc1cc(C)ccc1OCC(=O)N1CCCC1c1nc(C)ncc1-c1ccncc1C.
What is the InChIKey of 2-(2-ethoxy-4-methylphenoxy)-1-[2-[2-methyl-5-(3-methyl-4-pyridinyl)pyrimidin-4-yl]pyrrolidin-1-yl]ethanone?
The InChIKey is FTMIBVMANAXZTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O3/c1-5-32-24-13-17(2)8-9-23(24)33-16-25(31)30-12-6-7-22(30)26-21(15-28-19(4)29-26)20-10-11-27-14-18(20)3/h8-11,13-15,22H,5-7,12,16H2,1-4H3.
What are the key properties of 2-(2-ethoxy-4-methylphenoxy)-1-[2-[2-methyl-5-(3-methyl-4-pyridinyl)pyrimidin-4-yl]pyrrolidin-1-yl]ethanone?
2-(2-ethoxy-4-methylphenoxy)-1-[2-[2-methyl-5-(3-methyl-4-pyridinyl)pyrimidin-4-yl]pyrrolidin-1-yl]ethanone has a molecular weight of 446.55 g/mol, XLogP of 4.61, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethoxy-4-methylphenoxy)-1-[2-[2-methyl-5-(3-methyl-4-pyridinyl)pyrimidin-4-yl]pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 110218153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).