1-(2-aminopyrimidin-1-ium-1-yl)propan-2-one

C7H10N3O+ — CID 5113497

IUPAC1-(2-aminopyrimidin-1-ium-1-yl)propan-2-one
SMILESCC(=O)C[n+]1cccnc1N
InChIInChI=1S/C7H9N3O/c1-6(11)5-10-4-2-3-9-7(10)8/h2-4,8H,5H2,1H3/p+1
InChIKeyKDXMGRXMYUZSBA-UHFFFAOYSA-O
MW152.18 g/mol
LogP-0.46
Rot. Bonds2

About 1-(2-aminopyrimidin-1-ium-1-yl)propan-2-one

1-(2-aminopyrimidin-1-ium-1-yl)propan-2-one (PubChem CID 5113497) has the molecular formula C7H10N3O+ and a molecular weight of 152.18 g/mol. Its IUPAC name is 1-(2-aminopyrimidin-1-ium-1-yl)propan-2-one.

Molecular Properties

Compound Name1-(2-aminopyrimidin-1-ium-1-yl)propan-2-one
PubChem CID5113497
Molecular FormulaC7H10N3O+
Molecular Weight152.18 g/mol
Exact Mass152.08
IUPAC Name1-(2-aminopyrimidin-1-ium-1-yl)propan-2-one
SMILESCC(=O)C[n+]1cccnc1N
InChIInChI=1S/C7H9N3O/c1-6(11)5-10-4-2-3-9-7(10)8/h2-4,8H,5H2,1H3/p+1
InChIKeyKDXMGRXMYUZSBA-UHFFFAOYSA-O
XLogP-0.46
TPSA59.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.18
LogP ≤ 5-0.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-aminopyrimidin-1-ium-1-carboxylic acid
CID 91101362
1-(2-acetylpyridin-1-ium-1-yl)propan-2-one;hydrogen sulfate
CID 87088424
S-[(2-amino-3-pyridinyl)methyl] ethanethioate
CID 71341899
2-(2-methylpyridin-1-ium-1-yl)-1-pyridin-2-ylethanone
CID 87591158
1-[2-[(E)-2-(3,4-dichlorophenyl)ethenyl]pyridin-1-ium-1-yl]propan-2-one
CID 11014539
5-[amino-(3-amino-2-pyridinyl)amino]pentan-2-one
CID 155778321
1-(2-methylprop-2-enyl)pyridin-1-ium-2-amine chloride
CID 139030566
4-pyrimidin-2-ylsulfanylpentan-2-one
CID 64725871
5-[amino-(3-amino-2-pyridinyl)amino]pentan-2-one;ethane
CID 155778320
2-(2-aminopyridin-1-ium-1-yl)acetamide
CID 174791987
2-(2-amino-3-pyridinyl)-1-(3-amino-2-pyridinyl)ethanone
CID 116613939
ethyl 3-aminopyridine-2-carboxylate
CID 565054

Frequently Asked Questions

What is the IUPAC name of 1-(2-aminopyrimidin-1-ium-1-yl)propan-2-one?
The IUPAC name of 1-(2-aminopyrimidin-1-ium-1-yl)propan-2-one (CID 5113497) is 1-(2-aminopyrimidin-1-ium-1-yl)propan-2-one.
What is the SMILES notation for 1-(2-aminopyrimidin-1-ium-1-yl)propan-2-one?
The canonical SMILES for 1-(2-aminopyrimidin-1-ium-1-yl)propan-2-one is CC(=O)C[n+]1cccnc1N.
What is the InChIKey of 1-(2-aminopyrimidin-1-ium-1-yl)propan-2-one?
The InChIKey is KDXMGRXMYUZSBA-UHFFFAOYSA-O. The full InChI is InChI=1S/C7H9N3O/c1-6(11)5-10-4-2-3-9-7(10)8/h2-4,8H,5H2,1H3/p+1.
What are the key properties of 1-(2-aminopyrimidin-1-ium-1-yl)propan-2-one?
1-(2-aminopyrimidin-1-ium-1-yl)propan-2-one has a molecular weight of 152.18 g/mol, XLogP of -0.46, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-aminopyrimidin-1-ium-1-yl)propan-2-one is sourced from PubChem (CID 5113497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).