3-[ethyl-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]propanoic acid

C12H19N3O3 — CID 137015758

IUPAC3-[ethyl-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]propanoic acid
SMILESCCN(CCC(=O)O)c1cc(=O)[nH]c(C(C)C)n1
InChIInChI=1S/C12H19N3O3/c1-4-15(6-5-11(17)18)9-7-10(16)14-12(13-9)8(2)3/h7-8H,4-6H2,1-3H3,(H,17,18)(H,13,14,16)
InChIKeyWAAZNGRFIFCPTK-UHFFFAOYSA-N
MW253.30 g/mol
LogP1.19
Rot. Bonds6

About 3-[ethyl-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]propanoic acid

3-[ethyl-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]propanoic acid (PubChem CID 137015758) has the molecular formula C12H19N3O3 and a molecular weight of 253.30 g/mol. Its IUPAC name is 3-[ethyl-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]propanoic acid.

Molecular Properties

Compound Name3-[ethyl-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]propanoic acid
PubChem CID137015758
Molecular FormulaC12H19N3O3
Molecular Weight253.30 g/mol
Exact Mass253.14
IUPAC Name3-[ethyl-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]propanoic acid
SMILESCCN(CCC(=O)O)c1cc(=O)[nH]c(C(C)C)n1
InChIInChI=1S/C12H19N3O3/c1-4-15(6-5-11(17)18)9-7-10(16)14-12(13-9)8(2)3/h7-8H,4-6H2,1-3H3,(H,17,18)(H,13,14,16)
InChIKeyWAAZNGRFIFCPTK-UHFFFAOYSA-N
XLogP1.19
TPSA86.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[ethyl-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]propanoic acid?
The IUPAC name of 3-[ethyl-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]propanoic acid (CID 137015758) is 3-[ethyl-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]propanoic acid.
What is the SMILES notation for 3-[ethyl-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]propanoic acid?
The canonical SMILES for 3-[ethyl-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]propanoic acid is CCN(CCC(=O)O)c1cc(=O)[nH]c(C(C)C)n1.
What is the InChIKey of 3-[ethyl-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]propanoic acid?
The InChIKey is WAAZNGRFIFCPTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O3/c1-4-15(6-5-11(17)18)9-7-10(16)14-12(13-9)8(2)3/h7-8H,4-6H2,1-3H3,(H,17,18)(H,13,14,16).
What are the key properties of 3-[ethyl-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]propanoic acid?
3-[ethyl-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]propanoic acid has a molecular weight of 253.30 g/mol, XLogP of 1.19, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]propanoic acid is sourced from PubChem (CID 137015758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).