2-amino-3-(2-hydroxyethyl)-3,6-dimethylpyrimidin-3-ium-4-one

C8H14N3O2+ — CID 19100882

IUPAC2-amino-3-(2-hydroxyethyl)-3,6-dimethylpyrimidin-3-ium-4-one
SMILESCC1=CC(=O)[N+](C)(CCO)C(N)=N1
InChIInChI=1S/C8H13N3O2/c1-6-5-7(13)11(2,3-4-12)8(9)10-6/h5,12H,3-4H2,1-2H3,(H-,9,10,13)/p+1
InChIKeyWQWKMSFRVGIGDH-UHFFFAOYSA-O
MW184.22 g/mol
LogP-0.82
Rot. Bonds2

About 2-amino-3-(2-hydroxyethyl)-3,6-dimethylpyrimidin-3-ium-4-one

2-amino-3-(2-hydroxyethyl)-3,6-dimethylpyrimidin-3-ium-4-one (PubChem CID 19100882) has the molecular formula C8H14N3O2+ and a molecular weight of 184.22 g/mol. Its IUPAC name is 2-amino-3-(2-hydroxyethyl)-3,6-dimethylpyrimidin-3-ium-4-one.

Molecular Properties

Compound Name2-amino-3-(2-hydroxyethyl)-3,6-dimethylpyrimidin-3-ium-4-one
PubChem CID19100882
Molecular FormulaC8H14N3O2+
Molecular Weight184.22 g/mol
Exact Mass184.11
IUPAC Name2-amino-3-(2-hydroxyethyl)-3,6-dimethylpyrimidin-3-ium-4-one
SMILESCC1=CC(=O)[N+](C)(CCO)C(N)=N1
InChIInChI=1S/C8H13N3O2/c1-6-5-7(13)11(2,3-4-12)8(9)10-6/h5,12H,3-4H2,1-2H3,(H-,9,10,13)/p+1
InChIKeyWQWKMSFRVGIGDH-UHFFFAOYSA-O
XLogP-0.82
TPSA75.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.22
LogP ≤ 5-0.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(2-hydroxyethyl)-3,6-dimethylpyrimidin-3-ium-4-one?
The IUPAC name of 2-amino-3-(2-hydroxyethyl)-3,6-dimethylpyrimidin-3-ium-4-one (CID 19100882) is 2-amino-3-(2-hydroxyethyl)-3,6-dimethylpyrimidin-3-ium-4-one.
What is the SMILES notation for 2-amino-3-(2-hydroxyethyl)-3,6-dimethylpyrimidin-3-ium-4-one?
The canonical SMILES for 2-amino-3-(2-hydroxyethyl)-3,6-dimethylpyrimidin-3-ium-4-one is CC1=CC(=O)[N+](C)(CCO)C(N)=N1.
What is the InChIKey of 2-amino-3-(2-hydroxyethyl)-3,6-dimethylpyrimidin-3-ium-4-one?
The InChIKey is WQWKMSFRVGIGDH-UHFFFAOYSA-O. The full InChI is InChI=1S/C8H13N3O2/c1-6-5-7(13)11(2,3-4-12)8(9)10-6/h5,12H,3-4H2,1-2H3,(H-,9,10,13)/p+1.
What are the key properties of 2-amino-3-(2-hydroxyethyl)-3,6-dimethylpyrimidin-3-ium-4-one?
2-amino-3-(2-hydroxyethyl)-3,6-dimethylpyrimidin-3-ium-4-one has a molecular weight of 184.22 g/mol, XLogP of -0.82, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(2-hydroxyethyl)-3,6-dimethylpyrimidin-3-ium-4-one is sourced from PubChem (CID 19100882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).