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

C12H19N3O3 — CID 136958442

IUPAC2-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)amino]hexanoic acid
SMILESCCCCC(Nc1cc(=O)[nH]c(CC)n1)C(=O)O
InChIInChI=1S/C12H19N3O3/c1-3-5-6-8(12(17)18)13-10-7-11(16)15-9(4-2)14-10/h7-8H,3-6H2,1-2H3,(H,17,18)(H2,13,14,15,16)
InChIKeyLTVNTQACCUOIAR-UHFFFAOYSA-N
MW253.30 g/mol
LogP1.39
Rot. Bonds7

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

2-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)amino]hexanoic acid (PubChem CID 136958442) has the molecular formula C12H19N3O3 and a molecular weight of 253.30 g/mol. Its IUPAC name is 2-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)amino]hexanoic acid.

Molecular Properties

Compound Name2-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)amino]hexanoic acid
PubChem CID136958442
Molecular FormulaC12H19N3O3
Molecular Weight253.30 g/mol
Exact Mass253.14
IUPAC Name2-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)amino]hexanoic acid
SMILESCCCCC(Nc1cc(=O)[nH]c(CC)n1)C(=O)O
InChIInChI=1S/C12H19N3O3/c1-3-5-6-8(12(17)18)13-10-7-11(16)15-9(4-2)14-10/h7-8H,3-6H2,1-2H3,(H,17,18)(H2,13,14,15,16)
InChIKeyLTVNTQACCUOIAR-UHFFFAOYSA-N
XLogP1.39
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
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-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)amino]hexanoic acid?
The IUPAC name of 2-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)amino]hexanoic acid (CID 136958442) is 2-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)amino]hexanoic acid.
What is the SMILES notation for 2-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)amino]hexanoic acid?
The canonical SMILES for 2-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)amino]hexanoic acid is CCCCC(Nc1cc(=O)[nH]c(CC)n1)C(=O)O.
What is the InChIKey of 2-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)amino]hexanoic acid?
The InChIKey is LTVNTQACCUOIAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O3/c1-3-5-6-8(12(17)18)13-10-7-11(16)15-9(4-2)14-10/h7-8H,3-6H2,1-2H3,(H,17,18)(H2,13,14,15,16).
What are the key properties of 2-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)amino]hexanoic acid?
2-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)amino]hexanoic acid has a molecular weight of 253.30 g/mol, XLogP of 1.39, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)amino]hexanoic acid is sourced from PubChem (CID 136958442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).