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

C12H19N3O3 — CID 137015885

IUPAC2-ethyl-2-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid
SMILESCCc1nc(NC(CC)(CC)C(=O)O)cc(=O)[nH]1
InChIInChI=1S/C12H19N3O3/c1-4-8-13-9(7-10(16)14-8)15-12(5-2,6-3)11(17)18/h7H,4-6H2,1-3H3,(H,17,18)(H2,13,14,15,16)
InChIKeyQLDOAKDZNPPVQG-UHFFFAOYSA-N
MW253.30 g/mol
LogP1.39
Rot. Bonds6

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

2-ethyl-2-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid (PubChem CID 137015885) has the molecular formula C12H19N3O3 and a molecular weight of 253.30 g/mol. Its IUPAC name is 2-ethyl-2-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid.

Molecular Properties

Compound Name2-ethyl-2-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid
PubChem CID137015885
Molecular FormulaC12H19N3O3
Molecular Weight253.30 g/mol
Exact Mass253.14
IUPAC Name2-ethyl-2-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid
SMILESCCc1nc(NC(CC)(CC)C(=O)O)cc(=O)[nH]1
InChIInChI=1S/C12H19N3O3/c1-4-8-13-9(7-10(16)14-8)15-12(5-2,6-3)11(17)18/h7H,4-6H2,1-3H3,(H,17,18)(H2,13,14,15,16)
InChIKeyQLDOAKDZNPPVQG-UHFFFAOYSA-N
XLogP1.39
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 51.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid?
The IUPAC name of 2-ethyl-2-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid (CID 137015885) is 2-ethyl-2-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid.
What is the SMILES notation for 2-ethyl-2-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid?
The canonical SMILES for 2-ethyl-2-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid is CCc1nc(NC(CC)(CC)C(=O)O)cc(=O)[nH]1.
What is the InChIKey of 2-ethyl-2-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid?
The InChIKey is QLDOAKDZNPPVQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O3/c1-4-8-13-9(7-10(16)14-8)15-12(5-2,6-3)11(17)18/h7H,4-6H2,1-3H3,(H,17,18)(H2,13,14,15,16).
What are the key properties of 2-ethyl-2-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid?
2-ethyl-2-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid has a molecular weight of 253.30 g/mol, XLogP of 1.39, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid is sourced from PubChem (CID 137015885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).