2-(2-methoxy-4-methylphenoxy)-1-[2-(2-propyl-5-pyridin-4-ylpyrimidin-4-yl)pyrrolidin-1-yl]ethanone

C26H30N4O3 — CID 110218112

IUPAC2-(2-methoxy-4-methylphenoxy)-1-[2-(2-propyl-5-pyridin-4-ylpyrimidin-4-yl)pyrrolidin-1-yl]ethanone
SMILESCCCc1ncc(-c2ccncc2)c(C2CCCN2C(=O)COc2ccc(C)cc2OC)n1
InChIInChI=1S/C26H30N4O3/c1-4-6-24-28-16-20(19-10-12-27-13-11-19)26(29-24)21-7-5-14-30(21)25(31)17-33-22-9-8-18(2)15-23(22)32-3/h8-13,15-16,21H,4-7,14,17H2,1-3H3
InChIKeyNEMKIOQOTGRIPF-UHFFFAOYSA-N
MW446.55 g/mol
LogP4.55
Rot. Bonds8

About 2-(2-methoxy-4-methylphenoxy)-1-[2-(2-propyl-5-pyridin-4-ylpyrimidin-4-yl)pyrrolidin-1-yl]ethanone

2-(2-methoxy-4-methylphenoxy)-1-[2-(2-propyl-5-pyridin-4-ylpyrimidin-4-yl)pyrrolidin-1-yl]ethanone (PubChem CID 110218112) has the molecular formula C26H30N4O3 and a molecular weight of 446.55 g/mol. Its IUPAC name is 2-(2-methoxy-4-methylphenoxy)-1-[2-(2-propyl-5-pyridin-4-ylpyrimidin-4-yl)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(2-methoxy-4-methylphenoxy)-1-[2-(2-propyl-5-pyridin-4-ylpyrimidin-4-yl)pyrrolidin-1-yl]ethanone
PubChem CID110218112
Molecular FormulaC26H30N4O3
Molecular Weight446.55 g/mol
Exact Mass446.23
IUPAC Name2-(2-methoxy-4-methylphenoxy)-1-[2-(2-propyl-5-pyridin-4-ylpyrimidin-4-yl)pyrrolidin-1-yl]ethanone
SMILESCCCc1ncc(-c2ccncc2)c(C2CCCN2C(=O)COc2ccc(C)cc2OC)n1
InChIInChI=1S/C26H30N4O3/c1-4-6-24-28-16-20(19-10-12-27-13-11-19)26(29-24)21-7-5-14-30(21)25(31)17-33-22-9-8-18(2)15-23(22)32-3/h8-13,15-16,21H,4-7,14,17H2,1-3H3
InChIKeyNEMKIOQOTGRIPF-UHFFFAOYSA-N
XLogP4.55
TPSA77.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.55
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(2-methoxy-5-methylphenyl)-1-[(2R)-2-(2-propyl-5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]ethanone
CID 92590445
2-(2-methoxy-4-methylphenoxy)-1-[2-(4-pyridin-4-yl-1H-pyrazol-5-yl)pyrrolidin-1-yl]ethanone
CID 46958095
4-[(2R)-1-[(2-methoxy-4-methylphenyl)methyl]piperidin-2-yl]-2-propyl-5-pyridin-4-ylpyrimidine
CID 95850389
2-(4-methoxy-3-methylphenyl)-1-[(2S)-2-[5-(3-methyl-4-pyridinyl)-2-propylpyrimidin-4-yl]pyrrolidin-1-yl]ethanone
CID 92590544
2-(2-ethoxy-4-methylphenoxy)-1-[2-[2-methyl-5-(3-methyl-4-pyridinyl)pyrimidin-4-yl]pyrrolidin-1-yl]ethanone
CID 110218153
2-(2,4-dimethylphenoxy)-1-(2-pyridin-4-ylpyrrolidin-1-yl)ethanone
CID 86920438
2-(2-methoxy-4-methylphenoxy)-1-[(2R)-2-[4-(3-methyl-4-pyridinyl)-1H-pyrazol-5-yl]pyrrolidin-1-yl]ethanone
CID 92556328
2-(3-fluoro-4-methoxyphenyl)-1-[(2S)-2-(2-methyl-5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]ethanone
CID 92565278
2-(2,4-dimethylphenoxy)-1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]ethanone
CID 42919830
3-methyl-6-[(2R)-2-(2-propyl-5-pyridin-4-ylpyrimidin-4-yl)piperidine-1-carbonyl]-1H-pyrimidine-2,4-dione
CID 92590487
2-(4-acetyl-2-methoxyphenoxy)-1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]ethanone
CID 42907649
2-(2,6-dimethoxyphenoxy)-1-[2-[2-methyl-5-(3-methyl-4-pyridinyl)pyrimidin-4-yl]pyrrolidin-1-yl]ethanone
CID 110218157

Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxy-4-methylphenoxy)-1-[2-(2-propyl-5-pyridin-4-ylpyrimidin-4-yl)pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-(2-methoxy-4-methylphenoxy)-1-[2-(2-propyl-5-pyridin-4-ylpyrimidin-4-yl)pyrrolidin-1-yl]ethanone (CID 110218112) is 2-(2-methoxy-4-methylphenoxy)-1-[2-(2-propyl-5-pyridin-4-ylpyrimidin-4-yl)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-(2-methoxy-4-methylphenoxy)-1-[2-(2-propyl-5-pyridin-4-ylpyrimidin-4-yl)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-(2-methoxy-4-methylphenoxy)-1-[2-(2-propyl-5-pyridin-4-ylpyrimidin-4-yl)pyrrolidin-1-yl]ethanone is CCCc1ncc(-c2ccncc2)c(C2CCCN2C(=O)COc2ccc(C)cc2OC)n1.
What is the InChIKey of 2-(2-methoxy-4-methylphenoxy)-1-[2-(2-propyl-5-pyridin-4-ylpyrimidin-4-yl)pyrrolidin-1-yl]ethanone?
The InChIKey is NEMKIOQOTGRIPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O3/c1-4-6-24-28-16-20(19-10-12-27-13-11-19)26(29-24)21-7-5-14-30(21)25(31)17-33-22-9-8-18(2)15-23(22)32-3/h8-13,15-16,21H,4-7,14,17H2,1-3H3.
What are the key properties of 2-(2-methoxy-4-methylphenoxy)-1-[2-(2-propyl-5-pyridin-4-ylpyrimidin-4-yl)pyrrolidin-1-yl]ethanone?
2-(2-methoxy-4-methylphenoxy)-1-[2-(2-propyl-5-pyridin-4-ylpyrimidin-4-yl)pyrrolidin-1-yl]ethanone has a molecular weight of 446.55 g/mol, XLogP of 4.55, 8 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-[2-(2-propyl-5-pyridin-4-ylpyrimidin-4-yl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 110218112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).