2-(4-morpholin-4-yl-6-oxo-1H-pyrimidin-2-yl)butanoic acid

C12H17N3O4 — CID 136622037

IUPAC2-(4-morpholin-4-yl-6-oxo-1H-pyrimidin-2-yl)butanoic acid
SMILESCCC(C(=O)O)c1nc(N2CCOCC2)cc(=O)[nH]1
InChIInChI=1S/C12H17N3O4/c1-2-8(12(17)18)11-13-9(7-10(16)14-11)15-3-5-19-6-4-15/h7-8H,2-6H2,1H3,(H,17,18)(H,13,14,16)
InChIKeyNIJDDIBDCAQBJE-UHFFFAOYSA-N
MW267.28 g/mol
LogP0.18
Rot. Bonds4

About 2-(4-morpholin-4-yl-6-oxo-1H-pyrimidin-2-yl)butanoic acid

2-(4-morpholin-4-yl-6-oxo-1H-pyrimidin-2-yl)butanoic acid (PubChem CID 136622037) has the molecular formula C12H17N3O4 and a molecular weight of 267.28 g/mol. Its IUPAC name is 2-(4-morpholin-4-yl-6-oxo-1H-pyrimidin-2-yl)butanoic acid.

Molecular Properties

Compound Name2-(4-morpholin-4-yl-6-oxo-1H-pyrimidin-2-yl)butanoic acid
PubChem CID136622037
Molecular FormulaC12H17N3O4
Molecular Weight267.28 g/mol
Exact Mass267.12
IUPAC Name2-(4-morpholin-4-yl-6-oxo-1H-pyrimidin-2-yl)butanoic acid
SMILESCCC(C(=O)O)c1nc(N2CCOCC2)cc(=O)[nH]1
InChIInChI=1S/C12H17N3O4/c1-2-8(12(17)18)11-13-9(7-10(16)14-11)15-3-5-19-6-4-15/h7-8H,2-6H2,1H3,(H,17,18)(H,13,14,16)
InChIKeyNIJDDIBDCAQBJE-UHFFFAOYSA-N
XLogP0.18
TPSA95.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 50.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-morpholin-4-yl-6-oxo-1H-pyrimidin-2-yl)butanoic acid?
The IUPAC name of 2-(4-morpholin-4-yl-6-oxo-1H-pyrimidin-2-yl)butanoic acid (CID 136622037) is 2-(4-morpholin-4-yl-6-oxo-1H-pyrimidin-2-yl)butanoic acid.
What is the SMILES notation for 2-(4-morpholin-4-yl-6-oxo-1H-pyrimidin-2-yl)butanoic acid?
The canonical SMILES for 2-(4-morpholin-4-yl-6-oxo-1H-pyrimidin-2-yl)butanoic acid is CCC(C(=O)O)c1nc(N2CCOCC2)cc(=O)[nH]1.
What is the InChIKey of 2-(4-morpholin-4-yl-6-oxo-1H-pyrimidin-2-yl)butanoic acid?
The InChIKey is NIJDDIBDCAQBJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O4/c1-2-8(12(17)18)11-13-9(7-10(16)14-11)15-3-5-19-6-4-15/h7-8H,2-6H2,1H3,(H,17,18)(H,13,14,16).
What are the key properties of 2-(4-morpholin-4-yl-6-oxo-1H-pyrimidin-2-yl)butanoic acid?
2-(4-morpholin-4-yl-6-oxo-1H-pyrimidin-2-yl)butanoic acid has a molecular weight of 267.28 g/mol, XLogP of 0.18, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-morpholin-4-yl-6-oxo-1H-pyrimidin-2-yl)butanoic acid is sourced from PubChem (CID 136622037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).