5-[3-[(2S)-2-(3-methoxyphenyl)pyrrolidin-1-yl]-3-oxopropyl]-4,6-dimethyl-1H-pyrimidin-2-one

C20H25N3O3 — CID 99698544

IUPAC5-[3-[(2S)-2-(3-methoxyphenyl)pyrrolidin-1-yl]-3-oxopropyl]-4,6-dimethyl-1H-pyrimidin-2-one
SMILESCOc1cccc([C@@H]2CCCN2C(=O)CCc2c(C)nc(=O)[nH]c2C)c1
InChIInChI=1S/C20H25N3O3/c1-13-17(14(2)22-20(25)21-13)9-10-19(24)23-11-5-8-18(23)15-6-4-7-16(12-15)26-3/h4,6-7,12,18H,5,8-11H2,1-3H3,(H,21,22,25)/t18-/m0/s1
InChIKeyKLZWRJQXMKEWAE-SFHVURJKSA-N
MW355.44 g/mol
LogP2.69
Rot. Bonds5

About 5-[3-[(2S)-2-(3-methoxyphenyl)pyrrolidin-1-yl]-3-oxopropyl]-4,6-dimethyl-1H-pyrimidin-2-one

5-[3-[(2S)-2-(3-methoxyphenyl)pyrrolidin-1-yl]-3-oxopropyl]-4,6-dimethyl-1H-pyrimidin-2-one (PubChem CID 99698544) has the molecular formula C20H25N3O3 and a molecular weight of 355.44 g/mol. Its IUPAC name is 5-[3-[(2S)-2-(3-methoxyphenyl)pyrrolidin-1-yl]-3-oxopropyl]-4,6-dimethyl-1H-pyrimidin-2-one.

Molecular Properties

Compound Name5-[3-[(2S)-2-(3-methoxyphenyl)pyrrolidin-1-yl]-3-oxopropyl]-4,6-dimethyl-1H-pyrimidin-2-one
PubChem CID99698544
Molecular FormulaC20H25N3O3
Molecular Weight355.44 g/mol
Exact Mass355.19
IUPAC Name5-[3-[(2S)-2-(3-methoxyphenyl)pyrrolidin-1-yl]-3-oxopropyl]-4,6-dimethyl-1H-pyrimidin-2-one
SMILESCOc1cccc([C@@H]2CCCN2C(=O)CCc2c(C)nc(=O)[nH]c2C)c1
InChIInChI=1S/C20H25N3O3/c1-13-17(14(2)22-20(25)21-13)9-10-19(24)23-11-5-8-18(23)15-6-4-7-16(12-15)26-3/h4,6-7,12,18H,5,8-11H2,1-3H3,(H,21,22,25)/t18-/m0/s1
InChIKeyKLZWRJQXMKEWAE-SFHVURJKSA-N
XLogP2.69
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 5-[3-[(2S)-2-(3-methoxyphenyl)pyrrolidin-1-yl]-3-oxopropyl]-4,6-dimethyl-1H-pyrimidin-2-one with MolForge

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Related Compounds

4,6-dimethyl-5-[3-oxo-3-[(2S)-2-pyridin-2-ylpiperidin-1-yl]propyl]-1H-pyrimidin-2-one
CID 99947148
3-(2-amino-1,3-thiazol-4-yl)-1-[2-(3-methoxyphenyl)pyrrolidin-1-yl]propan-1-one
CID 70782142
2-chloro-1-[(2S)-2-(3-methoxyphenyl)pyrrolidin-1-yl]ethanone
CID 51889844
4,6-dimethyl-5-[3-[(3S)-3-[(3-methylphenoxy)methyl]piperidin-1-yl]-3-oxopropyl]-1H-pyrimidin-2-one
CID 95872939
bis[2-(3-methoxyphenyl)pyrrolidin-1-yl]methanone
CID 174863821
2-(azetidin-3-yl)-1-[2-(3-methoxyphenyl)pyrrolidin-1-yl]ethanone
CID 64610151
1-[(2R)-2-(3-methoxyphenyl)pyrrolidin-1-yl]-2-(2-methylimidazo[1,2-a]pyridin-3-yl)ethanone
CID 96576899
2-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-[2-(3-methoxyphenyl)pyrrolidin-1-yl]ethanone
CID 56814450
5-amino-1-[2-(3-methoxyphenyl)pyrrolidin-1-yl]-4-methylpentan-1-one
CID 82013930
2-[[2-[(2R)-2-(3-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]-methylamino]acetamide
CID 94454003
1-[2-(3-methoxyphenyl)pyrrolidin-1-yl]-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
CID 55509844
3-[3-[(2R)-2-(3-methoxyphenyl)pyrrolidin-1-yl]-3-oxopropyl]-1,3-thiazolidin-2-one
CID 51982733

Frequently Asked Questions

What is the IUPAC name of 5-[3-[(2S)-2-(3-methoxyphenyl)pyrrolidin-1-yl]-3-oxopropyl]-4,6-dimethyl-1H-pyrimidin-2-one?
The IUPAC name of 5-[3-[(2S)-2-(3-methoxyphenyl)pyrrolidin-1-yl]-3-oxopropyl]-4,6-dimethyl-1H-pyrimidin-2-one (CID 99698544) is 5-[3-[(2S)-2-(3-methoxyphenyl)pyrrolidin-1-yl]-3-oxopropyl]-4,6-dimethyl-1H-pyrimidin-2-one.
What is the SMILES notation for 5-[3-[(2S)-2-(3-methoxyphenyl)pyrrolidin-1-yl]-3-oxopropyl]-4,6-dimethyl-1H-pyrimidin-2-one?
The canonical SMILES for 5-[3-[(2S)-2-(3-methoxyphenyl)pyrrolidin-1-yl]-3-oxopropyl]-4,6-dimethyl-1H-pyrimidin-2-one is COc1cccc([C@@H]2CCCN2C(=O)CCc2c(C)nc(=O)[nH]c2C)c1.
What is the InChIKey of 5-[3-[(2S)-2-(3-methoxyphenyl)pyrrolidin-1-yl]-3-oxopropyl]-4,6-dimethyl-1H-pyrimidin-2-one?
The InChIKey is KLZWRJQXMKEWAE-SFHVURJKSA-N. The full InChI is InChI=1S/C20H25N3O3/c1-13-17(14(2)22-20(25)21-13)9-10-19(24)23-11-5-8-18(23)15-6-4-7-16(12-15)26-3/h4,6-7,12,18H,5,8-11H2,1-3H3,(H,21,22,25)/t18-/m0/s1.
What are the key properties of 5-[3-[(2S)-2-(3-methoxyphenyl)pyrrolidin-1-yl]-3-oxopropyl]-4,6-dimethyl-1H-pyrimidin-2-one?
5-[3-[(2S)-2-(3-methoxyphenyl)pyrrolidin-1-yl]-3-oxopropyl]-4,6-dimethyl-1H-pyrimidin-2-one has a molecular weight of 355.44 g/mol, XLogP of 2.69, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[(2S)-2-(3-methoxyphenyl)pyrrolidin-1-yl]-3-oxopropyl]-4,6-dimethyl-1H-pyrimidin-2-one is sourced from PubChem (CID 99698544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).