3-[1-(4-amino-4-oxobutyl)-4,6-dimethyl-2-oxopyrimidin-5-yl]propanoic acid

C13H19N3O4 — CID 60865074

IUPAC3-[1-(4-amino-4-oxobutyl)-4,6-dimethyl-2-oxopyrimidin-5-yl]propanoic acid
SMILESCc1nc(=O)n(CCCC(N)=O)c(C)c1CCC(=O)O
InChIInChI=1S/C13H19N3O4/c1-8-10(5-6-12(18)19)9(2)16(13(20)15-8)7-3-4-11(14)17/h3-7H2,1-2H3,(H2,14,17)(H,18,19)
InChIKeyYJJPKOMEHLQVEQ-UHFFFAOYSA-N
MW281.31 g/mol
LogP0.14
Rot. Bonds7

About 3-[1-(4-amino-4-oxobutyl)-4,6-dimethyl-2-oxopyrimidin-5-yl]propanoic acid

3-[1-(4-amino-4-oxobutyl)-4,6-dimethyl-2-oxopyrimidin-5-yl]propanoic acid (PubChem CID 60865074) has the molecular formula C13H19N3O4 and a molecular weight of 281.31 g/mol. Its IUPAC name is 3-[1-(4-amino-4-oxobutyl)-4,6-dimethyl-2-oxopyrimidin-5-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-(4-amino-4-oxobutyl)-4,6-dimethyl-2-oxopyrimidin-5-yl]propanoic acid
PubChem CID60865074
Molecular FormulaC13H19N3O4
Molecular Weight281.31 g/mol
Exact Mass281.14
IUPAC Name3-[1-(4-amino-4-oxobutyl)-4,6-dimethyl-2-oxopyrimidin-5-yl]propanoic acid
SMILESCc1nc(=O)n(CCCC(N)=O)c(C)c1CCC(=O)O
InChIInChI=1S/C13H19N3O4/c1-8-10(5-6-12(18)19)9(2)16(13(20)15-8)7-3-4-11(14)17/h3-7H2,1-2H3,(H2,14,17)(H,18,19)
InChIKeyYJJPKOMEHLQVEQ-UHFFFAOYSA-N
XLogP0.14
TPSA115.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 50.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[1-(4-amino-4-oxobutyl)-4,6-dimethyl-2-oxopyrimidin-5-yl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-amino-4-oxobutyl)-4,6-dimethyl-2-oxopyrimidin-5-yl]propanoic acid?
The IUPAC name of 3-[1-(4-amino-4-oxobutyl)-4,6-dimethyl-2-oxopyrimidin-5-yl]propanoic acid (CID 60865074) is 3-[1-(4-amino-4-oxobutyl)-4,6-dimethyl-2-oxopyrimidin-5-yl]propanoic acid.
What is the SMILES notation for 3-[1-(4-amino-4-oxobutyl)-4,6-dimethyl-2-oxopyrimidin-5-yl]propanoic acid?
The canonical SMILES for 3-[1-(4-amino-4-oxobutyl)-4,6-dimethyl-2-oxopyrimidin-5-yl]propanoic acid is Cc1nc(=O)n(CCCC(N)=O)c(C)c1CCC(=O)O.
What is the InChIKey of 3-[1-(4-amino-4-oxobutyl)-4,6-dimethyl-2-oxopyrimidin-5-yl]propanoic acid?
The InChIKey is YJJPKOMEHLQVEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O4/c1-8-10(5-6-12(18)19)9(2)16(13(20)15-8)7-3-4-11(14)17/h3-7H2,1-2H3,(H2,14,17)(H,18,19).
What are the key properties of 3-[1-(4-amino-4-oxobutyl)-4,6-dimethyl-2-oxopyrimidin-5-yl]propanoic acid?
3-[1-(4-amino-4-oxobutyl)-4,6-dimethyl-2-oxopyrimidin-5-yl]propanoic acid has a molecular weight of 281.31 g/mol, XLogP of 0.14, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-amino-4-oxobutyl)-4,6-dimethyl-2-oxopyrimidin-5-yl]propanoic acid is sourced from PubChem (CID 60865074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).