3-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]-ethylamino]propanoic acid

C13H19N3O4 — CID 61009046

IUPAC3-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]-ethylamino]propanoic acid
SMILESCCN(CCC(=O)O)C(=O)Cc1c(C)nc(=O)[nH]c1C
InChIInChI=1S/C13H19N3O4/c1-4-16(6-5-12(18)19)11(17)7-10-8(2)14-13(20)15-9(10)3/h4-7H2,1-3H3,(H,18,19)(H,14,15,20)
InChIKeyBGTNSILCPJZSOH-UHFFFAOYSA-N
MW281.31 g/mol
LogP0.25
Rot. Bonds6

About 3-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]-ethylamino]propanoic acid

3-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]-ethylamino]propanoic acid (PubChem CID 61009046) has the molecular formula C13H19N3O4 and a molecular weight of 281.31 g/mol. Its IUPAC name is 3-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]-ethylamino]propanoic acid.

Molecular Properties

Compound Name3-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]-ethylamino]propanoic acid
PubChem CID61009046
Molecular FormulaC13H19N3O4
Molecular Weight281.31 g/mol
Exact Mass281.14
IUPAC Name3-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]-ethylamino]propanoic acid
SMILESCCN(CCC(=O)O)C(=O)Cc1c(C)nc(=O)[nH]c1C
InChIInChI=1S/C13H19N3O4/c1-4-16(6-5-12(18)19)11(17)7-10-8(2)14-13(20)15-9(10)3/h4-7H2,1-3H3,(H,18,19)(H,14,15,20)
InChIKeyBGTNSILCPJZSOH-UHFFFAOYSA-N
XLogP0.25
TPSA103.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 50.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]-ethylamino]propanoic acid?
The IUPAC name of 3-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]-ethylamino]propanoic acid (CID 61009046) is 3-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]-ethylamino]propanoic acid.
What is the SMILES notation for 3-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]-ethylamino]propanoic acid?
The canonical SMILES for 3-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]-ethylamino]propanoic acid is CCN(CCC(=O)O)C(=O)Cc1c(C)nc(=O)[nH]c1C.
What is the InChIKey of 3-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]-ethylamino]propanoic acid?
The InChIKey is BGTNSILCPJZSOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O4/c1-4-16(6-5-12(18)19)11(17)7-10-8(2)14-13(20)15-9(10)3/h4-7H2,1-3H3,(H,18,19)(H,14,15,20).
What are the key properties of 3-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]-ethylamino]propanoic acid?
3-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]-ethylamino]propanoic acid has a molecular weight of 281.31 g/mol, XLogP of 0.25, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]-ethylamino]propanoic acid is sourced from PubChem (CID 61009046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).