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

C18H20ClN3O5S — CID 16681964

IUPAC3-[(4-hydroxy-6-oxo-5-propyl-1H-pyrimidin-2-yl)sulfanyl]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione;hydrochloride
SMILESCCCc1c(O)nc(SC2CC(=O)N(c3ccc(OC)cc3)C2=O)[nH]c1=O.Cl
InChIInChI=1S/C18H19N3O5S.ClH/c1-3-4-12-15(23)19-18(20-16(12)24)27-13-9-14(22)21(17(13)25)10-5-7-11(26-2)8-6-10;/h5-8,13H,3-4,9H2,1-2H3,(H2,19,20,23,24);1H
InChIKeyHTKXJMQXBFRZTO-UHFFFAOYSA-N
MW425.89 g/mol
LogP2.28
Rot. Bonds6

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

3-[(4-hydroxy-6-oxo-5-propyl-1H-pyrimidin-2-yl)sulfanyl]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione;hydrochloride (PubChem CID 16681964) has the molecular formula C18H20ClN3O5S and a molecular weight of 425.89 g/mol. Its IUPAC name is 3-[(4-hydroxy-6-oxo-5-propyl-1H-pyrimidin-2-yl)sulfanyl]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione;hydrochloride.

Molecular Properties

Compound Name3-[(4-hydroxy-6-oxo-5-propyl-1H-pyrimidin-2-yl)sulfanyl]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione;hydrochloride
PubChem CID16681964
Molecular FormulaC18H20ClN3O5S
Molecular Weight425.89 g/mol
Exact Mass425.08
IUPAC Name3-[(4-hydroxy-6-oxo-5-propyl-1H-pyrimidin-2-yl)sulfanyl]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione;hydrochloride
SMILESCCCc1c(O)nc(SC2CC(=O)N(c3ccc(OC)cc3)C2=O)[nH]c1=O.Cl
InChIInChI=1S/C18H19N3O5S.ClH/c1-3-4-12-15(23)19-18(20-16(12)24)27-13-9-14(22)21(17(13)25)10-5-7-11(26-2)8-6-10;/h5-8,13H,3-4,9H2,1-2H3,(H2,19,20,23,24);1H
InChIKeyHTKXJMQXBFRZTO-UHFFFAOYSA-N
XLogP2.28
TPSA112.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.89
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-hydroxy-6-oxo-5-propyl-1H-pyrimidin-2-yl)sulfanyl]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione;hydrochloride?
The IUPAC name of 3-[(4-hydroxy-6-oxo-5-propyl-1H-pyrimidin-2-yl)sulfanyl]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione;hydrochloride (CID 16681964) is 3-[(4-hydroxy-6-oxo-5-propyl-1H-pyrimidin-2-yl)sulfanyl]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione;hydrochloride.
What is the SMILES notation for 3-[(4-hydroxy-6-oxo-5-propyl-1H-pyrimidin-2-yl)sulfanyl]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione;hydrochloride?
The canonical SMILES for 3-[(4-hydroxy-6-oxo-5-propyl-1H-pyrimidin-2-yl)sulfanyl]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione;hydrochloride is CCCc1c(O)nc(SC2CC(=O)N(c3ccc(OC)cc3)C2=O)[nH]c1=O.Cl.
What is the InChIKey of 3-[(4-hydroxy-6-oxo-5-propyl-1H-pyrimidin-2-yl)sulfanyl]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione;hydrochloride?
The InChIKey is HTKXJMQXBFRZTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O5S.ClH/c1-3-4-12-15(23)19-18(20-16(12)24)27-13-9-14(22)21(17(13)25)10-5-7-11(26-2)8-6-10;/h5-8,13H,3-4,9H2,1-2H3,(H2,19,20,23,24);1H.
What are the key properties of 3-[(4-hydroxy-6-oxo-5-propyl-1H-pyrimidin-2-yl)sulfanyl]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione;hydrochloride?
3-[(4-hydroxy-6-oxo-5-propyl-1H-pyrimidin-2-yl)sulfanyl]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione;hydrochloride has a molecular weight of 425.89 g/mol, XLogP of 2.28, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-hydroxy-6-oxo-5-propyl-1H-pyrimidin-2-yl)sulfanyl]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione;hydrochloride is sourced from PubChem (CID 16681964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).