6-ethyl-5-(2-hydroxyethylsulfanyl)-1,3-dimethyl-4aH-pyrido[2,3-d]pyrimidin-1-ium-2,4-dione

C13H18N3O3S+ — CID 73452544

IUPAC6-ethyl-5-(2-hydroxyethylsulfanyl)-1,3-dimethyl-4aH-pyrido[2,3-d]pyrimidin-1-ium-2,4-dione
SMILESCCC1=C(SCCO)C2C(=O)N(C)C(=O)[N+](C)=C2N=C1
InChIInChI=1S/C13H18N3O3S/c1-4-8-7-14-11-9(10(8)20-6-5-17)12(18)16(3)13(19)15(11)2/h7,9,17H,4-6H2,1-3H3/q+1
InChIKeyLIRMXWGWDJXITB-UHFFFAOYSA-N
MW296.37 g/mol
LogP0.71
Rot. Bonds4

About 6-ethyl-5-(2-hydroxyethylsulfanyl)-1,3-dimethyl-4aH-pyrido[2,3-d]pyrimidin-1-ium-2,4-dione

6-ethyl-5-(2-hydroxyethylsulfanyl)-1,3-dimethyl-4aH-pyrido[2,3-d]pyrimidin-1-ium-2,4-dione (PubChem CID 73452544) has the molecular formula C13H18N3O3S+ and a molecular weight of 296.37 g/mol. Its IUPAC name is 6-ethyl-5-(2-hydroxyethylsulfanyl)-1,3-dimethyl-4aH-pyrido[2,3-d]pyrimidin-1-ium-2,4-dione.

Molecular Properties

Compound Name6-ethyl-5-(2-hydroxyethylsulfanyl)-1,3-dimethyl-4aH-pyrido[2,3-d]pyrimidin-1-ium-2,4-dione
PubChem CID73452544
Molecular FormulaC13H18N3O3S+
Molecular Weight296.37 g/mol
Exact Mass296.11
IUPAC Name6-ethyl-5-(2-hydroxyethylsulfanyl)-1,3-dimethyl-4aH-pyrido[2,3-d]pyrimidin-1-ium-2,4-dione
SMILESCCC1=C(SCCO)C2C(=O)N(C)C(=O)[N+](C)=C2N=C1
InChIInChI=1S/C13H18N3O3S/c1-4-8-7-14-11-9(10(8)20-6-5-17)12(18)16(3)13(19)15(11)2/h7,9,17H,4-6H2,1-3H3/q+1
InChIKeyLIRMXWGWDJXITB-UHFFFAOYSA-N
XLogP0.71
TPSA72.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-ethyl-5-(2-hydroxyethylsulfanyl)-1,3-dimethyl-4aH-pyrido[2,3-d]pyrimidin-1-ium-2,4-dione?
The IUPAC name of 6-ethyl-5-(2-hydroxyethylsulfanyl)-1,3-dimethyl-4aH-pyrido[2,3-d]pyrimidin-1-ium-2,4-dione (CID 73452544) is 6-ethyl-5-(2-hydroxyethylsulfanyl)-1,3-dimethyl-4aH-pyrido[2,3-d]pyrimidin-1-ium-2,4-dione.
What is the SMILES notation for 6-ethyl-5-(2-hydroxyethylsulfanyl)-1,3-dimethyl-4aH-pyrido[2,3-d]pyrimidin-1-ium-2,4-dione?
The canonical SMILES for 6-ethyl-5-(2-hydroxyethylsulfanyl)-1,3-dimethyl-4aH-pyrido[2,3-d]pyrimidin-1-ium-2,4-dione is CCC1=C(SCCO)C2C(=O)N(C)C(=O)[N+](C)=C2N=C1.
What is the InChIKey of 6-ethyl-5-(2-hydroxyethylsulfanyl)-1,3-dimethyl-4aH-pyrido[2,3-d]pyrimidin-1-ium-2,4-dione?
The InChIKey is LIRMXWGWDJXITB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N3O3S/c1-4-8-7-14-11-9(10(8)20-6-5-17)12(18)16(3)13(19)15(11)2/h7,9,17H,4-6H2,1-3H3/q+1.
What are the key properties of 6-ethyl-5-(2-hydroxyethylsulfanyl)-1,3-dimethyl-4aH-pyrido[2,3-d]pyrimidin-1-ium-2,4-dione?
6-ethyl-5-(2-hydroxyethylsulfanyl)-1,3-dimethyl-4aH-pyrido[2,3-d]pyrimidin-1-ium-2,4-dione has a molecular weight of 296.37 g/mol, XLogP of 0.71, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-5-(2-hydroxyethylsulfanyl)-1,3-dimethyl-4aH-pyrido[2,3-d]pyrimidin-1-ium-2,4-dione is sourced from PubChem (CID 73452544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).