(2,6-dimethylpyrimidin-4-yl)-[2-[1-hydroxy-1-(4-methoxyphenyl)ethyl]pyrrolidin-1-yl]methanone

C20H25N3O3 — CID 128994946

IUPAC(2,6-dimethylpyrimidin-4-yl)-[2-[1-hydroxy-1-(4-methoxyphenyl)ethyl]pyrrolidin-1-yl]methanone
SMILESCOc1ccc(C(C)(O)C2CCCN2C(=O)c2cc(C)nc(C)n2)cc1
InChIInChI=1S/C20H25N3O3/c1-13-12-17(22-14(2)21-13)19(24)23-11-5-6-18(23)20(3,25)15-7-9-16(26-4)10-8-15/h7-10,12,18,25H,5-6,11H2,1-4H3
InChIKeyUPBGTFAKKKXQAQ-UHFFFAOYSA-N
MW355.44 g/mol
LogP2.61
Rot. Bonds4

About (2,6-dimethylpyrimidin-4-yl)-[2-[1-hydroxy-1-(4-methoxyphenyl)ethyl]pyrrolidin-1-yl]methanone

(2,6-dimethylpyrimidin-4-yl)-[2-[1-hydroxy-1-(4-methoxyphenyl)ethyl]pyrrolidin-1-yl]methanone (PubChem CID 128994946) has the molecular formula C20H25N3O3 and a molecular weight of 355.44 g/mol. Its IUPAC name is (2,6-dimethylpyrimidin-4-yl)-[2-[1-hydroxy-1-(4-methoxyphenyl)ethyl]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(2,6-dimethylpyrimidin-4-yl)-[2-[1-hydroxy-1-(4-methoxyphenyl)ethyl]pyrrolidin-1-yl]methanone
PubChem CID128994946
Molecular FormulaC20H25N3O3
Molecular Weight355.44 g/mol
Exact Mass355.19
IUPAC Name(2,6-dimethylpyrimidin-4-yl)-[2-[1-hydroxy-1-(4-methoxyphenyl)ethyl]pyrrolidin-1-yl]methanone
SMILESCOc1ccc(C(C)(O)C2CCCN2C(=O)c2cc(C)nc(C)n2)cc1
InChIInChI=1S/C20H25N3O3/c1-13-12-17(22-14(2)21-13)19(24)23-11-5-6-18(23)20(3,25)15-7-9-16(26-4)10-8-15/h7-10,12,18,25H,5-6,11H2,1-4H3
InChIKeyUPBGTFAKKKXQAQ-UHFFFAOYSA-N
XLogP2.61
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(4-chloro-1H-pyrrol-2-yl)-[2-[1-hydroxy-1-(4-methoxyphenyl)ethyl]pyrrolidin-1-yl]methanone
CID 128974712
[2-[1-hydroxy-1-(4-methoxyphenyl)ethyl]pyrrolidin-1-yl]-(2-propyl-1,3-oxazol-4-yl)methanone
CID 167887230
(2-chlorofuran-3-yl)-[2-[1-hydroxy-1-(4-methoxyphenyl)ethyl]pyrrolidin-1-yl]methanone
CID 129007482
[2-[1-hydroxy-1-(4-methoxyphenyl)ethyl]pyrrolidin-1-yl]-(1H-pyrrol-2-yl)methanone
CID 128974683
furan-2-yl-[2-[1-hydroxy-1-(4-methoxyphenyl)ethyl]pyrrolidin-1-yl]methanone
CID 128974674
4-[2-[1-hydroxy-1-(4-methoxyphenyl)ethyl]pyrrolidine-1-carbonyl]pyridine-2-carbonitrile
CID 128999183
4-[2-[1-hydroxy-1-(4-methoxyphenyl)ethyl]pyrrolidine-1-carbonyl]-5-methylfuran-2-carbonitrile
CID 154795378
1-(4-methoxyphenyl)-1-[1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]pyrrolidin-2-yl]ethanol
CID 154751343
(2R)-2-[(1R)-1-hydroxy-1-(4-methoxyphenyl)ethyl]-N-[3-(1,3,4-oxadiazol-2-yl)phenyl]pyrrolidine-1-carboxamide
CID 97088441
1-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrrolidin-2-yl]-1-(4-methoxyphenyl)ethanol
CID 128974507
(2R)-N-(3-chloro-1-benzothiophen-2-yl)-2-[(1S)-1-hydroxy-1-(4-methoxyphenyl)ethyl]pyrrolidine-1-carboxamide
CID 97088434
(2,6-dimethylpyrimidin-4-yl)-[(2R,4S)-4-hydroxy-2-(3-methoxyphenyl)pyrrolidin-1-yl]methanone
CID 129346675

Frequently Asked Questions

What is the IUPAC name of (2,6-dimethylpyrimidin-4-yl)-[2-[1-hydroxy-1-(4-methoxyphenyl)ethyl]pyrrolidin-1-yl]methanone?
The IUPAC name of (2,6-dimethylpyrimidin-4-yl)-[2-[1-hydroxy-1-(4-methoxyphenyl)ethyl]pyrrolidin-1-yl]methanone (CID 128994946) is (2,6-dimethylpyrimidin-4-yl)-[2-[1-hydroxy-1-(4-methoxyphenyl)ethyl]pyrrolidin-1-yl]methanone.
What is the SMILES notation for (2,6-dimethylpyrimidin-4-yl)-[2-[1-hydroxy-1-(4-methoxyphenyl)ethyl]pyrrolidin-1-yl]methanone?
The canonical SMILES for (2,6-dimethylpyrimidin-4-yl)-[2-[1-hydroxy-1-(4-methoxyphenyl)ethyl]pyrrolidin-1-yl]methanone is COc1ccc(C(C)(O)C2CCCN2C(=O)c2cc(C)nc(C)n2)cc1.
What is the InChIKey of (2,6-dimethylpyrimidin-4-yl)-[2-[1-hydroxy-1-(4-methoxyphenyl)ethyl]pyrrolidin-1-yl]methanone?
The InChIKey is UPBGTFAKKKXQAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O3/c1-13-12-17(22-14(2)21-13)19(24)23-11-5-6-18(23)20(3,25)15-7-9-16(26-4)10-8-15/h7-10,12,18,25H,5-6,11H2,1-4H3.
What are the key properties of (2,6-dimethylpyrimidin-4-yl)-[2-[1-hydroxy-1-(4-methoxyphenyl)ethyl]pyrrolidin-1-yl]methanone?
(2,6-dimethylpyrimidin-4-yl)-[2-[1-hydroxy-1-(4-methoxyphenyl)ethyl]pyrrolidin-1-yl]methanone has a molecular weight of 355.44 g/mol, XLogP of 2.61, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-dimethylpyrimidin-4-yl)-[2-[1-hydroxy-1-(4-methoxyphenyl)ethyl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 128994946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).