2-[[1-(6-oxo-1H-pyrimidin-4-yl)piperidin-3-yl]methylamino]acetic acid

C12H18N4O3 — CID 136745660

IUPAC2-[[1-(6-oxo-1H-pyrimidin-4-yl)piperidin-3-yl]methylamino]acetic acid
SMILESO=C(O)CNCC1CCCN(c2cc(=O)[nH]cn2)C1
InChIInChI=1S/C12H18N4O3/c17-11-4-10(14-8-15-11)16-3-1-2-9(7-16)5-13-6-12(18)19/h4,8-9,13H,1-3,5-7H2,(H,18,19)(H,14,15,17)
InChIKeyBZNNUPHLSLYJGT-UHFFFAOYSA-N
MW266.30 g/mol
LogP-0.34
Rot. Bonds5

About 2-[[1-(6-oxo-1H-pyrimidin-4-yl)piperidin-3-yl]methylamino]acetic acid

2-[[1-(6-oxo-1H-pyrimidin-4-yl)piperidin-3-yl]methylamino]acetic acid (PubChem CID 136745660) has the molecular formula C12H18N4O3 and a molecular weight of 266.30 g/mol. Its IUPAC name is 2-[[1-(6-oxo-1H-pyrimidin-4-yl)piperidin-3-yl]methylamino]acetic acid.

Molecular Properties

Compound Name2-[[1-(6-oxo-1H-pyrimidin-4-yl)piperidin-3-yl]methylamino]acetic acid
PubChem CID136745660
Molecular FormulaC12H18N4O3
Molecular Weight266.30 g/mol
Exact Mass266.14
IUPAC Name2-[[1-(6-oxo-1H-pyrimidin-4-yl)piperidin-3-yl]methylamino]acetic acid
SMILESO=C(O)CNCC1CCCN(c2cc(=O)[nH]cn2)C1
InChIInChI=1S/C12H18N4O3/c17-11-4-10(14-8-15-11)16-3-1-2-9(7-16)5-13-6-12(18)19/h4,8-9,13H,1-3,5-7H2,(H,18,19)(H,14,15,17)
InChIKeyBZNNUPHLSLYJGT-UHFFFAOYSA-N
XLogP-0.34
TPSA98.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 5-0.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-(6-oxo-1H-pyrimidin-4-yl)piperidin-3-yl]methylamino]acetic acid?
The IUPAC name of 2-[[1-(6-oxo-1H-pyrimidin-4-yl)piperidin-3-yl]methylamino]acetic acid (CID 136745660) is 2-[[1-(6-oxo-1H-pyrimidin-4-yl)piperidin-3-yl]methylamino]acetic acid.
What is the SMILES notation for 2-[[1-(6-oxo-1H-pyrimidin-4-yl)piperidin-3-yl]methylamino]acetic acid?
The canonical SMILES for 2-[[1-(6-oxo-1H-pyrimidin-4-yl)piperidin-3-yl]methylamino]acetic acid is O=C(O)CNCC1CCCN(c2cc(=O)[nH]cn2)C1.
What is the InChIKey of 2-[[1-(6-oxo-1H-pyrimidin-4-yl)piperidin-3-yl]methylamino]acetic acid?
The InChIKey is BZNNUPHLSLYJGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O3/c17-11-4-10(14-8-15-11)16-3-1-2-9(7-16)5-13-6-12(18)19/h4,8-9,13H,1-3,5-7H2,(H,18,19)(H,14,15,17).
What are the key properties of 2-[[1-(6-oxo-1H-pyrimidin-4-yl)piperidin-3-yl]methylamino]acetic acid?
2-[[1-(6-oxo-1H-pyrimidin-4-yl)piperidin-3-yl]methylamino]acetic acid has a molecular weight of 266.30 g/mol, XLogP of -0.34, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(6-oxo-1H-pyrimidin-4-yl)piperidin-3-yl]methylamino]acetic acid is sourced from PubChem (CID 136745660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).