[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-(2-methylsulfanylpyrimidin-5-yl)methanone

C18H21N3O3S — CID 70740438

IUPAC[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-(2-methylsulfanylpyrimidin-5-yl)methanone
SMILESCOc1ccc(OC)c(C2CCN(C(=O)c3cnc(SC)nc3)C2)c1
InChIInChI=1S/C18H21N3O3S/c1-23-14-4-5-16(24-2)15(8-14)12-6-7-21(11-12)17(22)13-9-19-18(25-3)20-10-13/h4-5,8-10,12H,6-7,11H2,1-3H3
InChIKeyBWAUUAGXOUQICJ-UHFFFAOYSA-N
MW359.45 g/mol
LogP2.85
Rot. Bonds5

About [3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-(2-methylsulfanylpyrimidin-5-yl)methanone

[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-(2-methylsulfanylpyrimidin-5-yl)methanone (PubChem CID 70740438) has the molecular formula C18H21N3O3S and a molecular weight of 359.45 g/mol. Its IUPAC name is [3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-(2-methylsulfanylpyrimidin-5-yl)methanone.

Molecular Properties

Compound Name[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-(2-methylsulfanylpyrimidin-5-yl)methanone
PubChem CID70740438
Molecular FormulaC18H21N3O3S
Molecular Weight359.45 g/mol
Exact Mass359.13
IUPAC Name[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-(2-methylsulfanylpyrimidin-5-yl)methanone
SMILESCOc1ccc(OC)c(C2CCN(C(=O)c3cnc(SC)nc3)C2)c1
InChIInChI=1S/C18H21N3O3S/c1-23-14-4-5-16(24-2)15(8-14)12-6-7-21(11-12)17(22)13-9-19-18(25-3)20-10-13/h4-5,8-10,12H,6-7,11H2,1-3H3
InChIKeyBWAUUAGXOUQICJ-UHFFFAOYSA-N
XLogP2.85
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-thiophen-3-ylmethanone
CID 70712972
[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-[4-(dimethylamino)phenyl]methanone
CID 70741338
[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
CID 70755395
[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-[4-(1H-pyrazol-5-yl)phenyl]methanone
CID 50956041
[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-pyridazin-3-ylmethanone
CID 70783397
6-[(3R)-3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]pyridine-3-carboxylic acid
CID 97271592
[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-[5-(methoxymethyl)thiophen-2-yl]methanone
CID 70785020
[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-pyrazolo[1,5-a]pyridin-7-ylmethanone
CID 56907864
(1-cyclohexyltriazol-4-yl)-[(3S)-3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methanone
CID 25311591
1-[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone
CID 70750807
[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-[4-(methoxymethyl)-5-methyl-1,2-oxazol-3-yl]methanone
CID 70716299
5-[3-(2-methoxyphenyl)pyrrolidine-1-carbonyl]pyridine-2-carboxylic acid
CID 119137424

Frequently Asked Questions

What is the IUPAC name of [3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-(2-methylsulfanylpyrimidin-5-yl)methanone?
The IUPAC name of [3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-(2-methylsulfanylpyrimidin-5-yl)methanone (CID 70740438) is [3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-(2-methylsulfanylpyrimidin-5-yl)methanone.
What is the SMILES notation for [3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-(2-methylsulfanylpyrimidin-5-yl)methanone?
The canonical SMILES for [3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-(2-methylsulfanylpyrimidin-5-yl)methanone is COc1ccc(OC)c(C2CCN(C(=O)c3cnc(SC)nc3)C2)c1.
What is the InChIKey of [3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-(2-methylsulfanylpyrimidin-5-yl)methanone?
The InChIKey is BWAUUAGXOUQICJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O3S/c1-23-14-4-5-16(24-2)15(8-14)12-6-7-21(11-12)17(22)13-9-19-18(25-3)20-10-13/h4-5,8-10,12H,6-7,11H2,1-3H3.
What are the key properties of [3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-(2-methylsulfanylpyrimidin-5-yl)methanone?
[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-(2-methylsulfanylpyrimidin-5-yl)methanone has a molecular weight of 359.45 g/mol, XLogP of 2.85, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-(2-methylsulfanylpyrimidin-5-yl)methanone is sourced from PubChem (CID 70740438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).