4-[(3R)-1-[2-(2-methoxyphenyl)acetyl]pyrrolidin-3-yl]-2-methyl-1H-pyrimidin-6-one

C18H21N3O3 — CID 136819876

IUPAC4-[(3R)-1-[2-(2-methoxyphenyl)acetyl]pyrrolidin-3-yl]-2-methyl-1H-pyrimidin-6-one
SMILESCOc1ccccc1CC(=O)N1CC[C@@H](c2cc(=O)[nH]c(C)n2)C1
InChIInChI=1S/C18H21N3O3/c1-12-19-15(10-17(22)20-12)14-7-8-21(11-14)18(23)9-13-5-3-4-6-16(13)24-2/h3-6,10,14H,7-9,11H2,1-2H3,(H,19,20,22)/t14-/m1/s1
InChIKeyKJKIXWYOKXCDNX-CQSZACIVSA-N
MW327.38 g/mol
LogP1.65
Rot. Bonds4

About 4-[(3R)-1-[2-(2-methoxyphenyl)acetyl]pyrrolidin-3-yl]-2-methyl-1H-pyrimidin-6-one

4-[(3R)-1-[2-(2-methoxyphenyl)acetyl]pyrrolidin-3-yl]-2-methyl-1H-pyrimidin-6-one (PubChem CID 136819876) has the molecular formula C18H21N3O3 and a molecular weight of 327.38 g/mol. Its IUPAC name is 4-[(3R)-1-[2-(2-methoxyphenyl)acetyl]pyrrolidin-3-yl]-2-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[(3R)-1-[2-(2-methoxyphenyl)acetyl]pyrrolidin-3-yl]-2-methyl-1H-pyrimidin-6-one
PubChem CID136819876
Molecular FormulaC18H21N3O3
Molecular Weight327.38 g/mol
Exact Mass327.16
IUPAC Name4-[(3R)-1-[2-(2-methoxyphenyl)acetyl]pyrrolidin-3-yl]-2-methyl-1H-pyrimidin-6-one
SMILESCOc1ccccc1CC(=O)N1CC[C@@H](c2cc(=O)[nH]c(C)n2)C1
InChIInChI=1S/C18H21N3O3/c1-12-19-15(10-17(22)20-12)14-7-8-21(11-14)18(23)9-13-5-3-4-6-16(13)24-2/h3-6,10,14H,7-9,11H2,1-2H3,(H,19,20,22)/t14-/m1/s1
InChIKeyKJKIXWYOKXCDNX-CQSZACIVSA-N
XLogP1.65
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[1-[2-(2-methoxyphenyl)acetyl]pyrrolidin-3-yl]-2-methyl-1H-pyrimidin-6-one
CID 136760277
2-methyl-4-[(3R)-1-[2-(3,4,5-trimethoxyphenyl)acetyl]pyrrolidin-3-yl]-1H-pyrimidin-6-one
CID 136673377
2-(2-methoxyphenyl)-1-[(3R)-3-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]ethanone
CID 96514522
4-[(2S)-4-[2-(2-methoxy-5-methylphenyl)acetyl]morpholin-2-yl]-2-methyl-1H-pyrimidin-6-one
CID 137052908
4-[(3R)-1-[(2,5-dimethoxyphenyl)methyl]pyrrolidin-3-yl]-2-methyl-1H-pyrimidin-6-one
CID 136763679
1-[(3R)-3-aminopyrrolidin-1-yl]-2-(2-methoxyphenyl)ethanone
CID 81469940
2-methyl-4-[(3S)-1-[2-(4-methylsulfanylphenyl)acetyl]piperidin-3-yl]-1H-pyrimidin-6-one
CID 136706677
2-methyl-4-[(3R)-1-[2-(2-methylphenyl)sulfanylacetyl]piperidin-3-yl]-1H-pyrimidin-6-one
CID 135858414
2-methyl-4-[(3R)-1-[2-(4-methylsulfanylphenyl)acetyl]piperidin-3-yl]-1H-pyrimidin-6-one
CID 136706676
2-(2-methoxyphenyl)-1-[4-(6-methylpyrazin-2-yl)piperidin-1-yl]ethanone
CID 124941123
1-[4-(1H-indol-2-yl)piperidin-1-yl]-2-(2-methoxyphenyl)ethanone
CID 71883526
2-methyl-4-[(3S)-1-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]piperidin-3-yl]-1H-pyrimidin-6-one
CID 136822825

Frequently Asked Questions

What is the IUPAC name of 4-[(3R)-1-[2-(2-methoxyphenyl)acetyl]pyrrolidin-3-yl]-2-methyl-1H-pyrimidin-6-one?
The IUPAC name of 4-[(3R)-1-[2-(2-methoxyphenyl)acetyl]pyrrolidin-3-yl]-2-methyl-1H-pyrimidin-6-one (CID 136819876) is 4-[(3R)-1-[2-(2-methoxyphenyl)acetyl]pyrrolidin-3-yl]-2-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[(3R)-1-[2-(2-methoxyphenyl)acetyl]pyrrolidin-3-yl]-2-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-[(3R)-1-[2-(2-methoxyphenyl)acetyl]pyrrolidin-3-yl]-2-methyl-1H-pyrimidin-6-one is COc1ccccc1CC(=O)N1CC[C@@H](c2cc(=O)[nH]c(C)n2)C1.
What is the InChIKey of 4-[(3R)-1-[2-(2-methoxyphenyl)acetyl]pyrrolidin-3-yl]-2-methyl-1H-pyrimidin-6-one?
The InChIKey is KJKIXWYOKXCDNX-CQSZACIVSA-N. The full InChI is InChI=1S/C18H21N3O3/c1-12-19-15(10-17(22)20-12)14-7-8-21(11-14)18(23)9-13-5-3-4-6-16(13)24-2/h3-6,10,14H,7-9,11H2,1-2H3,(H,19,20,22)/t14-/m1/s1.
What are the key properties of 4-[(3R)-1-[2-(2-methoxyphenyl)acetyl]pyrrolidin-3-yl]-2-methyl-1H-pyrimidin-6-one?
4-[(3R)-1-[2-(2-methoxyphenyl)acetyl]pyrrolidin-3-yl]-2-methyl-1H-pyrimidin-6-one has a molecular weight of 327.38 g/mol, XLogP of 1.65, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R)-1-[2-(2-methoxyphenyl)acetyl]pyrrolidin-3-yl]-2-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 136819876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).