6-hydroxy-1,3-dimethyl-5-[2-oxo-2-phenyl-1-(4-pyrrolidin-1-ylpyridin-1-ium-1-yl)ethyl]pyrimidine-2,4-dione

C23H25N4O4+ — CID 132528287

IUPAC6-hydroxy-1,3-dimethyl-5-[2-oxo-2-phenyl-1-(4-pyrrolidin-1-ylpyridin-1-ium-1-yl)ethyl]pyrimidine-2,4-dione
SMILESCn1c(O)c(C(C(=O)c2ccccc2)[n+]2ccc(N3CCCC3)cc2)c(=O)n(C)c1=O
InChIInChI=1S/C23H24N4O4/c1-24-21(29)18(22(30)25(2)23(24)31)19(20(28)16-8-4-3-5-9-16)27-14-10-17(11-15-27)26-12-6-7-13-26/h3-5,8-11,14-15,19H,6-7,12-13H2,1-2H3/p+1
InChIKeyGWIKRIMVYXTLOK-UHFFFAOYSA-O
MW421.48 g/mol
LogP1.15
Rot. Bonds5

About 6-hydroxy-1,3-dimethyl-5-[2-oxo-2-phenyl-1-(4-pyrrolidin-1-ylpyridin-1-ium-1-yl)ethyl]pyrimidine-2,4-dione

6-hydroxy-1,3-dimethyl-5-[2-oxo-2-phenyl-1-(4-pyrrolidin-1-ylpyridin-1-ium-1-yl)ethyl]pyrimidine-2,4-dione (PubChem CID 132528287) has the molecular formula C23H25N4O4+ and a molecular weight of 421.48 g/mol. Its IUPAC name is 6-hydroxy-1,3-dimethyl-5-[2-oxo-2-phenyl-1-(4-pyrrolidin-1-ylpyridin-1-ium-1-yl)ethyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-hydroxy-1,3-dimethyl-5-[2-oxo-2-phenyl-1-(4-pyrrolidin-1-ylpyridin-1-ium-1-yl)ethyl]pyrimidine-2,4-dione
PubChem CID132528287
Molecular FormulaC23H25N4O4+
Molecular Weight421.48 g/mol
Exact Mass421.19
IUPAC Name6-hydroxy-1,3-dimethyl-5-[2-oxo-2-phenyl-1-(4-pyrrolidin-1-ylpyridin-1-ium-1-yl)ethyl]pyrimidine-2,4-dione
SMILESCn1c(O)c(C(C(=O)c2ccccc2)[n+]2ccc(N3CCCC3)cc2)c(=O)n(C)c1=O
InChIInChI=1S/C23H24N4O4/c1-24-21(29)18(22(30)25(2)23(24)31)19(20(28)16-8-4-3-5-9-16)27-14-10-17(11-15-27)26-12-6-7-13-26/h3-5,8-11,14-15,19H,6-7,12-13H2,1-2H3/p+1
InChIKeyGWIKRIMVYXTLOK-UHFFFAOYSA-O
XLogP1.15
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.48
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-1,3-dimethyl-5-[2-oxo-2-phenyl-1-(4-pyrrolidin-1-ylpyridin-1-ium-1-yl)ethyl]pyrimidine-2,4-dione?
The IUPAC name of 6-hydroxy-1,3-dimethyl-5-[2-oxo-2-phenyl-1-(4-pyrrolidin-1-ylpyridin-1-ium-1-yl)ethyl]pyrimidine-2,4-dione (CID 132528287) is 6-hydroxy-1,3-dimethyl-5-[2-oxo-2-phenyl-1-(4-pyrrolidin-1-ylpyridin-1-ium-1-yl)ethyl]pyrimidine-2,4-dione.
What is the SMILES notation for 6-hydroxy-1,3-dimethyl-5-[2-oxo-2-phenyl-1-(4-pyrrolidin-1-ylpyridin-1-ium-1-yl)ethyl]pyrimidine-2,4-dione?
The canonical SMILES for 6-hydroxy-1,3-dimethyl-5-[2-oxo-2-phenyl-1-(4-pyrrolidin-1-ylpyridin-1-ium-1-yl)ethyl]pyrimidine-2,4-dione is Cn1c(O)c(C(C(=O)c2ccccc2)[n+]2ccc(N3CCCC3)cc2)c(=O)n(C)c1=O.
What is the InChIKey of 6-hydroxy-1,3-dimethyl-5-[2-oxo-2-phenyl-1-(4-pyrrolidin-1-ylpyridin-1-ium-1-yl)ethyl]pyrimidine-2,4-dione?
The InChIKey is GWIKRIMVYXTLOK-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H24N4O4/c1-24-21(29)18(22(30)25(2)23(24)31)19(20(28)16-8-4-3-5-9-16)27-14-10-17(11-15-27)26-12-6-7-13-26/h3-5,8-11,14-15,19H,6-7,12-13H2,1-2H3/p+1.
What are the key properties of 6-hydroxy-1,3-dimethyl-5-[2-oxo-2-phenyl-1-(4-pyrrolidin-1-ylpyridin-1-ium-1-yl)ethyl]pyrimidine-2,4-dione?
6-hydroxy-1,3-dimethyl-5-[2-oxo-2-phenyl-1-(4-pyrrolidin-1-ylpyridin-1-ium-1-yl)ethyl]pyrimidine-2,4-dione has a molecular weight of 421.48 g/mol, XLogP of 1.15, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-1,3-dimethyl-5-[2-oxo-2-phenyl-1-(4-pyrrolidin-1-ylpyridin-1-ium-1-yl)ethyl]pyrimidine-2,4-dione is sourced from PubChem (CID 132528287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).