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

C12H16N2O5S — CID 70571174

IUPAC3-ethyl-2,6-dimethylpyrido[1,2-a]pyrimidin-1-ium-4-one;hydron;sulfate
SMILESCCc1c(C)[nH+]c2cccc(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
LogP0.07
Rot. Bonds1

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

3-ethyl-2,6-dimethylpyrido[1,2-a]pyrimidin-1-ium-4-one;hydron;sulfate (PubChem CID 70571174) 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-1-ium-4-one;hydron;sulfate.

Molecular Properties

Compound Name3-ethyl-2,6-dimethylpyrido[1,2-a]pyrimidin-1-ium-4-one;hydron;sulfate
PubChem CID70571174
Molecular FormulaC12H16N2O5S
Molecular Weight300.34 g/mol
Exact Mass300.08
IUPAC Name3-ethyl-2,6-dimethylpyrido[1,2-a]pyrimidin-1-ium-4-one;hydron;sulfate
SMILESCCc1c(C)[nH+]c2cccc(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
XLogP0.07
TPSA115.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.34
LogP ≤ 50.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

CH 150
CID 93406
4H-Pyrido[1,2-a]pyrimidin-4-one, 3-ethyl-2,6,8-trimethyl-
CID 3053751
2,3-Di(propan-2-yl)pyrido[1,2-a]pyrimidin-1-ium-4-one
CID 57822252
(Z)-but-2-enedioate;3-ethyl-2,6-dimethylpyrido[1,2-a]pyrimidin-1-ium-4-one;hydron
CID 70569958
ethane;4-ethenyl-2-methyl-5-prop-1-en-2-yl-1H-pyrimidin-6-one
CID 143124846
3-Ethyl-2,6-dimethylpyrido[1,2-a]pyrimidin-4-one;hydrogen sulfate;hydron
CID 173438660
3-Ethyl-6-methyl-2-propyl-4H-pyrido[1,2-a]pyrimidin-4-one
CID 12527414
2,3-Diethyl-6,8-dimethylpyrido[1,2-a]pyrimidin-4-one
CID 117063788

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2,6-dimethylpyrido[1,2-a]pyrimidin-1-ium-4-one;hydron;sulfate?
The IUPAC name of 3-ethyl-2,6-dimethylpyrido[1,2-a]pyrimidin-1-ium-4-one;hydron;sulfate (CID 70571174) is 3-ethyl-2,6-dimethylpyrido[1,2-a]pyrimidin-1-ium-4-one;hydron;sulfate.
What is the SMILES notation for 3-ethyl-2,6-dimethylpyrido[1,2-a]pyrimidin-1-ium-4-one;hydron;sulfate?
The canonical SMILES for 3-ethyl-2,6-dimethylpyrido[1,2-a]pyrimidin-1-ium-4-one;hydron;sulfate is CCc1c(C)[nH+]c2cccc(C)n2c1=O.O=S(=O)([O-])[O-].[H+].
What is the InChIKey of 3-ethyl-2,6-dimethylpyrido[1,2-a]pyrimidin-1-ium-4-one;hydron;sulfate?
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-1-ium-4-one;hydron;sulfate?
3-ethyl-2,6-dimethylpyrido[1,2-a]pyrimidin-1-ium-4-one;hydron;sulfate has a molecular weight of 300.34 g/mol, XLogP of 0.07, 1 rotatable bonds, 0 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-1-ium-4-one;hydron;sulfate is sourced from PubChem (CID 70571174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).