3-[1-(5-amino-6-oxo-1H-pyrimidin-4-yl)piperidin-3-yl]propanoic acid

C12H18N4O3 — CID 136958685

IUPAC3-[1-(5-amino-6-oxo-1H-pyrimidin-4-yl)piperidin-3-yl]propanoic acid
SMILESNc1c(N2CCCC(CCC(=O)O)C2)nc[nH]c1=O
InChIInChI=1S/C12H18N4O3/c13-10-11(14-7-15-12(10)19)16-5-1-2-8(6-16)3-4-9(17)18/h7-8H,1-6,13H2,(H,17,18)(H,14,15,19)
InChIKeyHMRQFEVWHBXOQY-UHFFFAOYSA-N
MW266.30 g/mol
LogP0.43
Rot. Bonds4

About 3-[1-(5-amino-6-oxo-1H-pyrimidin-4-yl)piperidin-3-yl]propanoic acid

3-[1-(5-amino-6-oxo-1H-pyrimidin-4-yl)piperidin-3-yl]propanoic acid (PubChem CID 136958685) has the molecular formula C12H18N4O3 and a molecular weight of 266.30 g/mol. Its IUPAC name is 3-[1-(5-amino-6-oxo-1H-pyrimidin-4-yl)piperidin-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-(5-amino-6-oxo-1H-pyrimidin-4-yl)piperidin-3-yl]propanoic acid
PubChem CID136958685
Molecular FormulaC12H18N4O3
Molecular Weight266.30 g/mol
Exact Mass266.14
IUPAC Name3-[1-(5-amino-6-oxo-1H-pyrimidin-4-yl)piperidin-3-yl]propanoic acid
SMILESNc1c(N2CCCC(CCC(=O)O)C2)nc[nH]c1=O
InChIInChI=1S/C12H18N4O3/c13-10-11(14-7-15-12(10)19)16-5-1-2-8(6-16)3-4-9(17)18/h7-8H,1-6,13H2,(H,17,18)(H,14,15,19)
InChIKeyHMRQFEVWHBXOQY-UHFFFAOYSA-N
XLogP0.43
TPSA112.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 50.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(5-amino-6-oxo-1H-pyrimidin-4-yl)piperidin-3-yl]propanoic acid?
The IUPAC name of 3-[1-(5-amino-6-oxo-1H-pyrimidin-4-yl)piperidin-3-yl]propanoic acid (CID 136958685) is 3-[1-(5-amino-6-oxo-1H-pyrimidin-4-yl)piperidin-3-yl]propanoic acid.
What is the SMILES notation for 3-[1-(5-amino-6-oxo-1H-pyrimidin-4-yl)piperidin-3-yl]propanoic acid?
The canonical SMILES for 3-[1-(5-amino-6-oxo-1H-pyrimidin-4-yl)piperidin-3-yl]propanoic acid is Nc1c(N2CCCC(CCC(=O)O)C2)nc[nH]c1=O.
What is the InChIKey of 3-[1-(5-amino-6-oxo-1H-pyrimidin-4-yl)piperidin-3-yl]propanoic acid?
The InChIKey is HMRQFEVWHBXOQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O3/c13-10-11(14-7-15-12(10)19)16-5-1-2-8(6-16)3-4-9(17)18/h7-8H,1-6,13H2,(H,17,18)(H,14,15,19).
What are the key properties of 3-[1-(5-amino-6-oxo-1H-pyrimidin-4-yl)piperidin-3-yl]propanoic acid?
3-[1-(5-amino-6-oxo-1H-pyrimidin-4-yl)piperidin-3-yl]propanoic acid has a molecular weight of 266.30 g/mol, XLogP of 0.43, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(5-amino-6-oxo-1H-pyrimidin-4-yl)piperidin-3-yl]propanoic acid is sourced from PubChem (CID 136958685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).