2-[1-(2-methyl-6-oxo-1H-pyrimidin-4-yl)piperidin-4-yl]oxyacetic acid

C12H17N3O4 — CID 136958928

IUPAC2-[1-(2-methyl-6-oxo-1H-pyrimidin-4-yl)piperidin-4-yl]oxyacetic acid
SMILESCc1nc(N2CCC(OCC(=O)O)CC2)cc(=O)[nH]1
InChIInChI=1S/C12H17N3O4/c1-8-13-10(6-11(16)14-8)15-4-2-9(3-5-15)19-7-12(17)18/h6,9H,2-5,7H2,1H3,(H,17,18)(H,13,14,16)
InChIKeyFBVOXDGUOZIOAO-UHFFFAOYSA-N
MW267.28 g/mol
LogP0.15
Rot. Bonds4

About 2-[1-(2-methyl-6-oxo-1H-pyrimidin-4-yl)piperidin-4-yl]oxyacetic acid

2-[1-(2-methyl-6-oxo-1H-pyrimidin-4-yl)piperidin-4-yl]oxyacetic acid (PubChem CID 136958928) has the molecular formula C12H17N3O4 and a molecular weight of 267.28 g/mol. Its IUPAC name is 2-[1-(2-methyl-6-oxo-1H-pyrimidin-4-yl)piperidin-4-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[1-(2-methyl-6-oxo-1H-pyrimidin-4-yl)piperidin-4-yl]oxyacetic acid
PubChem CID136958928
Molecular FormulaC12H17N3O4
Molecular Weight267.28 g/mol
Exact Mass267.12
IUPAC Name2-[1-(2-methyl-6-oxo-1H-pyrimidin-4-yl)piperidin-4-yl]oxyacetic acid
SMILESCc1nc(N2CCC(OCC(=O)O)CC2)cc(=O)[nH]1
InChIInChI=1S/C12H17N3O4/c1-8-13-10(6-11(16)14-8)15-4-2-9(3-5-15)19-7-12(17)18/h6,9H,2-5,7H2,1H3,(H,17,18)(H,13,14,16)
InChIKeyFBVOXDGUOZIOAO-UHFFFAOYSA-N
XLogP0.15
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 ≤ 50.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-methyl-6-oxo-1H-pyrimidin-4-yl)piperidin-4-yl]oxyacetic acid?
The IUPAC name of 2-[1-(2-methyl-6-oxo-1H-pyrimidin-4-yl)piperidin-4-yl]oxyacetic acid (CID 136958928) is 2-[1-(2-methyl-6-oxo-1H-pyrimidin-4-yl)piperidin-4-yl]oxyacetic acid.
What is the SMILES notation for 2-[1-(2-methyl-6-oxo-1H-pyrimidin-4-yl)piperidin-4-yl]oxyacetic acid?
The canonical SMILES for 2-[1-(2-methyl-6-oxo-1H-pyrimidin-4-yl)piperidin-4-yl]oxyacetic acid is Cc1nc(N2CCC(OCC(=O)O)CC2)cc(=O)[nH]1.
What is the InChIKey of 2-[1-(2-methyl-6-oxo-1H-pyrimidin-4-yl)piperidin-4-yl]oxyacetic acid?
The InChIKey is FBVOXDGUOZIOAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O4/c1-8-13-10(6-11(16)14-8)15-4-2-9(3-5-15)19-7-12(17)18/h6,9H,2-5,7H2,1H3,(H,17,18)(H,13,14,16).
What are the key properties of 2-[1-(2-methyl-6-oxo-1H-pyrimidin-4-yl)piperidin-4-yl]oxyacetic acid?
2-[1-(2-methyl-6-oxo-1H-pyrimidin-4-yl)piperidin-4-yl]oxyacetic acid has a molecular weight of 267.28 g/mol, XLogP of 0.15, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-methyl-6-oxo-1H-pyrimidin-4-yl)piperidin-4-yl]oxyacetic acid is sourced from PubChem (CID 136958928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).