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

C11H15N3O4 — CID 43327678

IUPAC3-[1-(2-amino-2-oxoethyl)-4,6-dimethyl-2-oxopyrimidin-5-yl]propanoic acid
SMILESCc1nc(=O)n(CC(N)=O)c(C)c1CCC(=O)O
InChIInChI=1S/C11H15N3O4/c1-6-8(3-4-10(16)17)7(2)14(5-9(12)15)11(18)13-6/h3-5H2,1-2H3,(H2,12,15)(H,16,17)
InChIKeyPSCMBRFBZAAYMX-UHFFFAOYSA-N
MW253.26 g/mol
LogP-0.64
Rot. Bonds5

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

3-[1-(2-amino-2-oxoethyl)-4,6-dimethyl-2-oxopyrimidin-5-yl]propanoic acid (PubChem CID 43327678) has the molecular formula C11H15N3O4 and a molecular weight of 253.26 g/mol. Its IUPAC name is 3-[1-(2-amino-2-oxoethyl)-4,6-dimethyl-2-oxopyrimidin-5-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-(2-amino-2-oxoethyl)-4,6-dimethyl-2-oxopyrimidin-5-yl]propanoic acid
PubChem CID43327678
Molecular FormulaC11H15N3O4
Molecular Weight253.26 g/mol
Exact Mass253.11
IUPAC Name3-[1-(2-amino-2-oxoethyl)-4,6-dimethyl-2-oxopyrimidin-5-yl]propanoic acid
SMILESCc1nc(=O)n(CC(N)=O)c(C)c1CCC(=O)O
InChIInChI=1S/C11H15N3O4/c1-6-8(3-4-10(16)17)7(2)14(5-9(12)15)11(18)13-6/h3-5H2,1-2H3,(H2,12,15)(H,16,17)
InChIKeyPSCMBRFBZAAYMX-UHFFFAOYSA-N
XLogP-0.64
TPSA115.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.26
LogP ≤ 5-0.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[1-(2-Amino-2-oxoethyl)-4,6-dimethyl-2-oxopyrimidin-5-yl]acetic acid
CID 43145171
3-(1,4,6-Trimethyl-2-oxopyrimidin-5-yl)propanoic acid
CID 43145176
3-(4,6-Dimethyl-2-oxo-1-propan-2-ylpyrimidin-5-yl)propanoic acid
CID 43145178
3-(1-Ethyl-4,6-dimethyl-2-oxopyrimidin-5-yl)propanoic acid
CID 43145198
3-[4,6-Dimethyl-1-(2-methylpropyl)-2-oxopyrimidin-5-yl]propanoic acid
CID 43145202
3-(4,6-Dimethyl-2-oxo-1-propylpyrimidin-5-yl)propanoic acid
CID 43145205
3-[4,6-Dimethyl-1-[2-(methylamino)-2-oxoethyl]-2-oxopyrimidin-5-yl]propanoic acid
CID 43310689
2-[4,6-Dimethyl-1-[2-(methylamino)-2-oxoethyl]-2-oxopyrimidin-5-yl]acetic acid
CID 43310690
3-[1-[2-(Dimethylamino)-2-oxoethyl]-4,6-dimethyl-2-oxopyrimidin-5-yl]propanoic acid
CID 43311108
2-[1-[2-(Dimethylamino)-2-oxoethyl]-4,6-dimethyl-2-oxopyrimidin-5-yl]acetic acid
CID 43311109
3-[1-[2-(Dimethylamino)ethyl]-4,6-dimethyl-2-oxopyrimidin-5-yl]propanoic acid
CID 43327685
3-(1-Butyl-4,6-dimethyl-2-oxopyrimidin-5-yl)propanoic acid
CID 43327690

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-amino-2-oxoethyl)-4,6-dimethyl-2-oxopyrimidin-5-yl]propanoic acid?
The IUPAC name of 3-[1-(2-amino-2-oxoethyl)-4,6-dimethyl-2-oxopyrimidin-5-yl]propanoic acid (CID 43327678) is 3-[1-(2-amino-2-oxoethyl)-4,6-dimethyl-2-oxopyrimidin-5-yl]propanoic acid.
What is the SMILES notation for 3-[1-(2-amino-2-oxoethyl)-4,6-dimethyl-2-oxopyrimidin-5-yl]propanoic acid?
The canonical SMILES for 3-[1-(2-amino-2-oxoethyl)-4,6-dimethyl-2-oxopyrimidin-5-yl]propanoic acid is Cc1nc(=O)n(CC(N)=O)c(C)c1CCC(=O)O.
What is the InChIKey of 3-[1-(2-amino-2-oxoethyl)-4,6-dimethyl-2-oxopyrimidin-5-yl]propanoic acid?
The InChIKey is PSCMBRFBZAAYMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O4/c1-6-8(3-4-10(16)17)7(2)14(5-9(12)15)11(18)13-6/h3-5H2,1-2H3,(H2,12,15)(H,16,17).
What are the key properties of 3-[1-(2-amino-2-oxoethyl)-4,6-dimethyl-2-oxopyrimidin-5-yl]propanoic acid?
3-[1-(2-amino-2-oxoethyl)-4,6-dimethyl-2-oxopyrimidin-5-yl]propanoic acid has a molecular weight of 253.26 g/mol, XLogP of -0.64, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-amino-2-oxoethyl)-4,6-dimethyl-2-oxopyrimidin-5-yl]propanoic acid is sourced from PubChem (CID 43327678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).