5-[3-[2-(4-fluorophenyl)pyrrolidin-1-yl]-3-oxopropyl]-4-methyl-2-methylsulfanyl-1H-pyrimidin-6-one

C19H22FN3O2S — CID 137316825

IUPAC5-[3-[2-(4-fluorophenyl)pyrrolidin-1-yl]-3-oxopropyl]-4-methyl-2-methylsulfanyl-1H-pyrimidin-6-one
SMILESCSc1nc(C)c(CCC(=O)N2CCCC2c2ccc(F)cc2)c(=O)[nH]1
InChIInChI=1S/C19H22FN3O2S/c1-12-15(18(25)22-19(21-12)26-2)9-10-17(24)23-11-3-4-16(23)13-5-7-14(20)8-6-13/h5-8,16H,3-4,9-11H2,1-2H3,(H,21,22,25)
InChIKeyVRYAHVDKNUIGIS-UHFFFAOYSA-N
MW375.47 g/mol
LogP3.24
Rot. Bonds5

About 5-[3-[2-(4-fluorophenyl)pyrrolidin-1-yl]-3-oxopropyl]-4-methyl-2-methylsulfanyl-1H-pyrimidin-6-one

5-[3-[2-(4-fluorophenyl)pyrrolidin-1-yl]-3-oxopropyl]-4-methyl-2-methylsulfanyl-1H-pyrimidin-6-one (PubChem CID 137316825) has the molecular formula C19H22FN3O2S and a molecular weight of 375.47 g/mol. Its IUPAC name is 5-[3-[2-(4-fluorophenyl)pyrrolidin-1-yl]-3-oxopropyl]-4-methyl-2-methylsulfanyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-[3-[2-(4-fluorophenyl)pyrrolidin-1-yl]-3-oxopropyl]-4-methyl-2-methylsulfanyl-1H-pyrimidin-6-one
PubChem CID137316825
Molecular FormulaC19H22FN3O2S
Molecular Weight375.47 g/mol
Exact Mass375.14
IUPAC Name5-[3-[2-(4-fluorophenyl)pyrrolidin-1-yl]-3-oxopropyl]-4-methyl-2-methylsulfanyl-1H-pyrimidin-6-one
SMILESCSc1nc(C)c(CCC(=O)N2CCCC2c2ccc(F)cc2)c(=O)[nH]1
InChIInChI=1S/C19H22FN3O2S/c1-12-15(18(25)22-19(21-12)26-2)9-10-17(24)23-11-3-4-16(23)13-5-7-14(20)8-6-13/h5-8,16H,3-4,9-11H2,1-2H3,(H,21,22,25)
InChIKeyVRYAHVDKNUIGIS-UHFFFAOYSA-N
XLogP3.24
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 5-[3-[2-(4-fluorophenyl)pyrrolidin-1-yl]-3-oxopropyl]-4-methyl-2-methylsulfanyl-1H-pyrimidin-6-one with MolForge

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Related Compounds

2,4-dimethyl-5-[3-oxo-3-[(2R)-2-thiophen-3-ylpyrrolidin-1-yl]propyl]-1H-pyrimidin-6-one
CID 136804359
6-methyl-5-[3-[(2R)-2-(4-methylphenyl)pyrrolidin-1-yl]-3-oxopropyl]-1H-pyrimidine-2,4-dione
CID 30839513
1-[2-(4-fluorophenyl)pyrrolidin-1-yl]butan-1-one
CID 51075833
3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-1-[2-(4-methoxyphenyl)azepan-1-yl]propan-1-one
CID 17409874
2-[3-[2-(4-fluorophenyl)pyrrolidin-1-yl]-3-oxopropyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 47993878
N-cyclopropyl-N-[(4-fluorophenyl)methyl]-3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanamide
CID 137281158
3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(2S)-2-phenylpyrrolidin-1-yl]propan-1-one
CID 94578579
3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-phenylpyrrolidin-1-yl)propan-1-one
CID 75459962
3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(2S)-2-(3-fluorophenyl)pyrrolidin-1-yl]propan-1-one
CID 94631075
5-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]-4-methyl-2-methylsulfanyl-1H-pyrimidin-6-one
CID 137284817
3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-1-[2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]propan-1-one
CID 71939033
5-[3-(2,6-dimethylmorpholin-4-yl)-3-oxopropyl]-4-methyl-2-methylsulfanyl-1H-pyrimidin-6-one
CID 137296617

Frequently Asked Questions

What is the IUPAC name of 5-[3-[2-(4-fluorophenyl)pyrrolidin-1-yl]-3-oxopropyl]-4-methyl-2-methylsulfanyl-1H-pyrimidin-6-one?
The IUPAC name of 5-[3-[2-(4-fluorophenyl)pyrrolidin-1-yl]-3-oxopropyl]-4-methyl-2-methylsulfanyl-1H-pyrimidin-6-one (CID 137316825) is 5-[3-[2-(4-fluorophenyl)pyrrolidin-1-yl]-3-oxopropyl]-4-methyl-2-methylsulfanyl-1H-pyrimidin-6-one.
What is the SMILES notation for 5-[3-[2-(4-fluorophenyl)pyrrolidin-1-yl]-3-oxopropyl]-4-methyl-2-methylsulfanyl-1H-pyrimidin-6-one?
The canonical SMILES for 5-[3-[2-(4-fluorophenyl)pyrrolidin-1-yl]-3-oxopropyl]-4-methyl-2-methylsulfanyl-1H-pyrimidin-6-one is CSc1nc(C)c(CCC(=O)N2CCCC2c2ccc(F)cc2)c(=O)[nH]1.
What is the InChIKey of 5-[3-[2-(4-fluorophenyl)pyrrolidin-1-yl]-3-oxopropyl]-4-methyl-2-methylsulfanyl-1H-pyrimidin-6-one?
The InChIKey is VRYAHVDKNUIGIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FN3O2S/c1-12-15(18(25)22-19(21-12)26-2)9-10-17(24)23-11-3-4-16(23)13-5-7-14(20)8-6-13/h5-8,16H,3-4,9-11H2,1-2H3,(H,21,22,25).
What are the key properties of 5-[3-[2-(4-fluorophenyl)pyrrolidin-1-yl]-3-oxopropyl]-4-methyl-2-methylsulfanyl-1H-pyrimidin-6-one?
5-[3-[2-(4-fluorophenyl)pyrrolidin-1-yl]-3-oxopropyl]-4-methyl-2-methylsulfanyl-1H-pyrimidin-6-one has a molecular weight of 375.47 g/mol, XLogP of 3.24, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[2-(4-fluorophenyl)pyrrolidin-1-yl]-3-oxopropyl]-4-methyl-2-methylsulfanyl-1H-pyrimidin-6-one is sourced from PubChem (CID 137316825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).