3-[5-(4-amino-1-methyl-2-oxopyrimidin-1-ium-1-yl)oxolan-2-yl]-N-methylpropanamide

C13H21N4O3+ — CID 168936592

IUPAC3-[5-(4-amino-1-methyl-2-oxopyrimidin-1-ium-1-yl)oxolan-2-yl]-N-methylpropanamide
SMILESCNC(=O)CCC1CCC([N+]2(C)C=CC(N)=NC2=O)O1
InChIInChI=1S/C13H20N4O3/c1-15-11(18)5-3-9-4-6-12(20-9)17(2)8-7-10(14)16-13(17)19/h7-9,12H,3-6H2,1-2H3,(H2-,14,15,16,18,19)/p+1
InChIKeyASZZPWJYYAAXLC-UHFFFAOYSA-O
MW281.34 g/mol
LogP0.47
Rot. Bonds4

About 3-[5-(4-amino-1-methyl-2-oxopyrimidin-1-ium-1-yl)oxolan-2-yl]-N-methylpropanamide

3-[5-(4-amino-1-methyl-2-oxopyrimidin-1-ium-1-yl)oxolan-2-yl]-N-methylpropanamide (PubChem CID 168936592) has the molecular formula C13H21N4O3+ and a molecular weight of 281.34 g/mol. Its IUPAC name is 3-[5-(4-amino-1-methyl-2-oxopyrimidin-1-ium-1-yl)oxolan-2-yl]-N-methylpropanamide.

Molecular Properties

Compound Name3-[5-(4-amino-1-methyl-2-oxopyrimidin-1-ium-1-yl)oxolan-2-yl]-N-methylpropanamide
PubChem CID168936592
Molecular FormulaC13H21N4O3+
Molecular Weight281.34 g/mol
Exact Mass281.16
IUPAC Name3-[5-(4-amino-1-methyl-2-oxopyrimidin-1-ium-1-yl)oxolan-2-yl]-N-methylpropanamide
SMILESCNC(=O)CCC1CCC([N+]2(C)C=CC(N)=NC2=O)O1
InChIInChI=1S/C13H20N4O3/c1-15-11(18)5-3-9-4-6-12(20-9)17(2)8-7-10(14)16-13(17)19/h7-9,12H,3-6H2,1-2H3,(H2-,14,15,16,18,19)/p+1
InChIKeyASZZPWJYYAAXLC-UHFFFAOYSA-O
XLogP0.47
TPSA93.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.34
LogP ≤ 50.47
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 3-[5-(4-amino-1-methyl-2-oxopyrimidin-1-ium-1-yl)oxolan-2-yl]-N-methylpropanamide?
The IUPAC name of 3-[5-(4-amino-1-methyl-2-oxopyrimidin-1-ium-1-yl)oxolan-2-yl]-N-methylpropanamide (CID 168936592) is 3-[5-(4-amino-1-methyl-2-oxopyrimidin-1-ium-1-yl)oxolan-2-yl]-N-methylpropanamide.
What is the SMILES notation for 3-[5-(4-amino-1-methyl-2-oxopyrimidin-1-ium-1-yl)oxolan-2-yl]-N-methylpropanamide?
The canonical SMILES for 3-[5-(4-amino-1-methyl-2-oxopyrimidin-1-ium-1-yl)oxolan-2-yl]-N-methylpropanamide is CNC(=O)CCC1CCC([N+]2(C)C=CC(N)=NC2=O)O1.
What is the InChIKey of 3-[5-(4-amino-1-methyl-2-oxopyrimidin-1-ium-1-yl)oxolan-2-yl]-N-methylpropanamide?
The InChIKey is ASZZPWJYYAAXLC-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H20N4O3/c1-15-11(18)5-3-9-4-6-12(20-9)17(2)8-7-10(14)16-13(17)19/h7-9,12H,3-6H2,1-2H3,(H2-,14,15,16,18,19)/p+1.
What are the key properties of 3-[5-(4-amino-1-methyl-2-oxopyrimidin-1-ium-1-yl)oxolan-2-yl]-N-methylpropanamide?
3-[5-(4-amino-1-methyl-2-oxopyrimidin-1-ium-1-yl)oxolan-2-yl]-N-methylpropanamide has a molecular weight of 281.34 g/mol, XLogP of 0.47, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-amino-1-methyl-2-oxopyrimidin-1-ium-1-yl)oxolan-2-yl]-N-methylpropanamide is sourced from PubChem (CID 168936592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).