3-ethyl-2,6-dimethylpyrido[1,2-a]pyrimidin-4-one;hydrogen sulfate;hydron

C12H16N2O5S — CID 173438660

IUPAC3-ethyl-2,6-dimethylpyrido[1,2-a]pyrimidin-4-one;hydrogen sulfate;hydron
SMILESCCc1c(C)nc2cccc(C)n2c1=O.O=S(=O)([O-])O.[H+]
InChIInChI=1S/C12H14N2O.H2O4S/c1-4-10-9(3)13-11-7-5-6-8(2)14(11)12(10)15;1-5(2,3)4/h5-7H,4H2,1-3H3;(H2,1,2,3,4)
InChIKeyCWTGXBLHXDRWCC-UHFFFAOYSA-N
MW300.34 g/mol
LogP0.99
Rot. Bonds1

About 3-ethyl-2,6-dimethylpyrido[1,2-a]pyrimidin-4-one;hydrogen sulfate;hydron

3-ethyl-2,6-dimethylpyrido[1,2-a]pyrimidin-4-one;hydrogen sulfate;hydron (PubChem CID 173438660) has the molecular formula C12H16N2O5S and a molecular weight of 300.34 g/mol. Its IUPAC name is 3-ethyl-2,6-dimethylpyrido[1,2-a]pyrimidin-4-one;hydrogen sulfate;hydron.

Molecular Properties

Compound Name3-ethyl-2,6-dimethylpyrido[1,2-a]pyrimidin-4-one;hydrogen sulfate;hydron
PubChem CID173438660
Molecular FormulaC12H16N2O5S
Molecular Weight300.34 g/mol
Exact Mass300.08
IUPAC Name3-ethyl-2,6-dimethylpyrido[1,2-a]pyrimidin-4-one;hydrogen sulfate;hydron
SMILESCCc1c(C)nc2cccc(C)n2c1=O.O=S(=O)([O-])O.[H+]
InChIInChI=1S/C12H14N2O.H2O4S/c1-4-10-9(3)13-11-7-5-6-8(2)14(11)12(10)15;1-5(2,3)4/h5-7H,4H2,1-3H3;(H2,1,2,3,4)
InChIKeyCWTGXBLHXDRWCC-UHFFFAOYSA-N
XLogP0.99
TPSA111.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.34
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

Analyze 3-ethyl-2,6-dimethylpyrido[1,2-a]pyrimidin-4-one;hydrogen sulfate;hydron with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2,6-dimethylpyrido[1,2-a]pyrimidin-4-one;hydrogen sulfate;hydron?
The IUPAC name of 3-ethyl-2,6-dimethylpyrido[1,2-a]pyrimidin-4-one;hydrogen sulfate;hydron (CID 173438660) is 3-ethyl-2,6-dimethylpyrido[1,2-a]pyrimidin-4-one;hydrogen sulfate;hydron.
What is the SMILES notation for 3-ethyl-2,6-dimethylpyrido[1,2-a]pyrimidin-4-one;hydrogen sulfate;hydron?
The canonical SMILES for 3-ethyl-2,6-dimethylpyrido[1,2-a]pyrimidin-4-one;hydrogen sulfate;hydron is CCc1c(C)nc2cccc(C)n2c1=O.O=S(=O)([O-])O.[H+].
What is the InChIKey of 3-ethyl-2,6-dimethylpyrido[1,2-a]pyrimidin-4-one;hydrogen sulfate;hydron?
The InChIKey is CWTGXBLHXDRWCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O.H2O4S/c1-4-10-9(3)13-11-7-5-6-8(2)14(11)12(10)15;1-5(2,3)4/h5-7H,4H2,1-3H3;(H2,1,2,3,4).
What are the key properties of 3-ethyl-2,6-dimethylpyrido[1,2-a]pyrimidin-4-one;hydrogen sulfate;hydron?
3-ethyl-2,6-dimethylpyrido[1,2-a]pyrimidin-4-one;hydrogen sulfate;hydron has a molecular weight of 300.34 g/mol, XLogP of 0.99, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2,6-dimethylpyrido[1,2-a]pyrimidin-4-one;hydrogen sulfate;hydron is sourced from PubChem (CID 173438660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).