(4-amino-1,2-dimethylpyrimidin-1-ium-5-yl)methyl benzoate

C14H16N3O2+ — CID 3736925

IUPAC(4-amino-1,2-dimethylpyrimidin-1-ium-5-yl)methyl benzoate
SMILESCc1nc(N)c(COC(=O)c2ccccc2)c[n+]1C
InChIInChI=1S/C14H15N3O2/c1-10-16-13(15)12(8-17(10)2)9-19-14(18)11-6-4-3-5-7-11/h3-8,15H,9H2,1-2H3/p+1
InChIKeyABDACBJKZJQEOE-UHFFFAOYSA-O
MW258.30 g/mol
LogP1.15
Rot. Bonds3

About (4-amino-1,2-dimethylpyrimidin-1-ium-5-yl)methyl benzoate

(4-amino-1,2-dimethylpyrimidin-1-ium-5-yl)methyl benzoate (PubChem CID 3736925) has the molecular formula C14H16N3O2+ and a molecular weight of 258.30 g/mol. Its IUPAC name is (4-amino-1,2-dimethylpyrimidin-1-ium-5-yl)methyl benzoate.

Molecular Properties

Compound Name(4-amino-1,2-dimethylpyrimidin-1-ium-5-yl)methyl benzoate
PubChem CID3736925
Molecular FormulaC14H16N3O2+
Molecular Weight258.30 g/mol
Exact Mass258.12
IUPAC Name(4-amino-1,2-dimethylpyrimidin-1-ium-5-yl)methyl benzoate
SMILESCc1nc(N)c(COC(=O)c2ccccc2)c[n+]1C
InChIInChI=1S/C14H15N3O2/c1-10-16-13(15)12(8-17(10)2)9-19-14(18)11-6-4-3-5-7-11/h3-8,15H,9H2,1-2H3/p+1
InChIKeyABDACBJKZJQEOE-UHFFFAOYSA-O
XLogP1.15
TPSA69.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.30
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

azane;(2,3,4-trimethylphenyl)methyl benzoate
CID 67826555
CID 158970570
CID 158970570
benzyl benzoate
CID 2345
(2-fluorophenyl)methyl 4-(methylsulfonylmethyl)benzoate
CID 7753125
benzyl pyridine-3-carboxylate;ethyl 4-aminobenzoate
CID 174833774
[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]triazol-4-yl]methyl benzoate
CID 155532388
ethyl benzoate;sulfuryl dichloride
CID 159512060
ethyl 2-(benzoyloxymethyl)-6-methoxybenzoate
CID 46735271
chloroethane;ethyl benzoate
CID 91175503
ethyl benzoate;toluene
CID 23150750
1,1'-biphenyl;diethyl benzene-1,4-dicarboxylate
CID 174703430
(4-aminoquinazolin-2-yl)methyl 4-methoxybenzoate
CID 9451944

Frequently Asked Questions

What is the IUPAC name of (4-amino-1,2-dimethylpyrimidin-1-ium-5-yl)methyl benzoate?
The IUPAC name of (4-amino-1,2-dimethylpyrimidin-1-ium-5-yl)methyl benzoate (CID 3736925) is (4-amino-1,2-dimethylpyrimidin-1-ium-5-yl)methyl benzoate.
What is the SMILES notation for (4-amino-1,2-dimethylpyrimidin-1-ium-5-yl)methyl benzoate?
The canonical SMILES for (4-amino-1,2-dimethylpyrimidin-1-ium-5-yl)methyl benzoate is Cc1nc(N)c(COC(=O)c2ccccc2)c[n+]1C.
What is the InChIKey of (4-amino-1,2-dimethylpyrimidin-1-ium-5-yl)methyl benzoate?
The InChIKey is ABDACBJKZJQEOE-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H15N3O2/c1-10-16-13(15)12(8-17(10)2)9-19-14(18)11-6-4-3-5-7-11/h3-8,15H,9H2,1-2H3/p+1.
What are the key properties of (4-amino-1,2-dimethylpyrimidin-1-ium-5-yl)methyl benzoate?
(4-amino-1,2-dimethylpyrimidin-1-ium-5-yl)methyl benzoate has a molecular weight of 258.30 g/mol, XLogP of 1.15, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-1,2-dimethylpyrimidin-1-ium-5-yl)methyl benzoate is sourced from PubChem (CID 3736925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).