3-[(4-hydroxy-5-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione

C16H15N3O5S — CID 2984619

IUPAC3-[(4-hydroxy-5-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione
SMILESCOc1ccc(N2C(=O)CC(Sc3nc(O)c(C)c(=O)[nH]3)C2=O)cc1
InChIInChI=1S/C16H15N3O5S/c1-8-13(21)17-16(18-14(8)22)25-11-7-12(20)19(15(11)23)9-3-5-10(24-2)6-4-9/h3-6,11H,7H2,1-2H3,(H2,17,18,21,22)
InChIKeyMANTUGJIOISEPD-UHFFFAOYSA-N
MW361.38 g/mol
LogP1.22
Rot. Bonds4

About 3-[(4-hydroxy-5-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione

3-[(4-hydroxy-5-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione (PubChem CID 2984619) has the molecular formula C16H15N3O5S and a molecular weight of 361.38 g/mol. Its IUPAC name is 3-[(4-hydroxy-5-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-[(4-hydroxy-5-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione
PubChem CID2984619
Molecular FormulaC16H15N3O5S
Molecular Weight361.38 g/mol
Exact Mass361.07
IUPAC Name3-[(4-hydroxy-5-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione
SMILESCOc1ccc(N2C(=O)CC(Sc3nc(O)c(C)c(=O)[nH]3)C2=O)cc1
InChIInChI=1S/C16H15N3O5S/c1-8-13(21)17-16(18-14(8)22)25-11-7-12(20)19(15(11)23)9-3-5-10(24-2)6-4-9/h3-6,11H,7H2,1-2H3,(H2,17,18,21,22)
InChIKeyMANTUGJIOISEPD-UHFFFAOYSA-N
XLogP1.22
TPSA112.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.38
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

3-[(4-hydroxy-6-oxo-5-phenyl-1H-pyrimidin-2-yl)sulfanyl]-1-(4-phenoxyphenyl)pyrrolidine-2,5-dione
CID 4241705
3-[(5-ethyl-4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-1-(4-phenoxyphenyl)pyrrolidine-2,5-dione
CID 4891991
3-(4-methoxyphenyl)sulfanyl-1-phenylpyrrolidine-2,5-dione
CID 12689585
3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione
CID 2888938
(3R)-1-(4-methoxyphenyl)-3-(4-oxo-3-phenylquinazolin-2-yl)sulfanylpyrrolidine-2,5-dione
CID 1332861
(3S)-3-(4,7-dimethylquinazolin-2-yl)sulfanyl-1-(4-methoxyphenyl)pyrrolidine-2,5-dione
CID 1212723
(3S)-3-(3-aminophenyl)sulfanyl-1-(4-methoxyphenyl)pyrrolidine-2,5-dione
CID 98470653
2-amino-3-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid;hydrochloride
CID 126467892
(3S)-1-(4-chlorophenyl)-3-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]pyrrolidine-2,5-dione
CID 1388509
(3S)-1-(4-ethoxyphenyl)-3-(1H-1,2,4-triazol-5-ylsulfanyl)pyrrolidine-2,5-dione
CID 711082
N-[4-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-2-methylbenzamide
CID 22781964
(3R)-3-[[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-1-(4-morpholin-4-ylphenyl)pyrrolidine-2,5-dione
CID 136863967

Frequently Asked Questions

What is the IUPAC name of 3-[(4-hydroxy-5-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione?
The IUPAC name of 3-[(4-hydroxy-5-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione (CID 2984619) is 3-[(4-hydroxy-5-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione.
What is the SMILES notation for 3-[(4-hydroxy-5-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione?
The canonical SMILES for 3-[(4-hydroxy-5-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione is COc1ccc(N2C(=O)CC(Sc3nc(O)c(C)c(=O)[nH]3)C2=O)cc1.
What is the InChIKey of 3-[(4-hydroxy-5-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione?
The InChIKey is MANTUGJIOISEPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O5S/c1-8-13(21)17-16(18-14(8)22)25-11-7-12(20)19(15(11)23)9-3-5-10(24-2)6-4-9/h3-6,11H,7H2,1-2H3,(H2,17,18,21,22).
What are the key properties of 3-[(4-hydroxy-5-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione?
3-[(4-hydroxy-5-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione has a molecular weight of 361.38 g/mol, XLogP of 1.22, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-hydroxy-5-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione is sourced from PubChem (CID 2984619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).