2-[[1-(5-iodo-6-oxo-1H-pyrimidin-4-yl)piperidin-3-yl]methylamino]acetic acid

C12H17IN4O3 — CID 136745659

IUPAC2-[[1-(5-iodo-6-oxo-1H-pyrimidin-4-yl)piperidin-3-yl]methylamino]acetic acid
SMILESO=C(O)CNCC1CCCN(c2nc[nH]c(=O)c2I)C1
InChIInChI=1S/C12H17IN4O3/c13-10-11(15-7-16-12(10)20)17-3-1-2-8(6-17)4-14-5-9(18)19/h7-8,14H,1-6H2,(H,18,19)(H,15,16,20)
InChIKeyPHPFYDKMVSDCJU-UHFFFAOYSA-N
MW392.20 g/mol
LogP0.27
Rot. Bonds5

About 2-[[1-(5-iodo-6-oxo-1H-pyrimidin-4-yl)piperidin-3-yl]methylamino]acetic acid

2-[[1-(5-iodo-6-oxo-1H-pyrimidin-4-yl)piperidin-3-yl]methylamino]acetic acid (PubChem CID 136745659) has the molecular formula C12H17IN4O3 and a molecular weight of 392.20 g/mol. Its IUPAC name is 2-[[1-(5-iodo-6-oxo-1H-pyrimidin-4-yl)piperidin-3-yl]methylamino]acetic acid.

Molecular Properties

Compound Name2-[[1-(5-iodo-6-oxo-1H-pyrimidin-4-yl)piperidin-3-yl]methylamino]acetic acid
PubChem CID136745659
Molecular FormulaC12H17IN4O3
Molecular Weight392.20 g/mol
Exact Mass392.03
IUPAC Name2-[[1-(5-iodo-6-oxo-1H-pyrimidin-4-yl)piperidin-3-yl]methylamino]acetic acid
SMILESO=C(O)CNCC1CCCN(c2nc[nH]c(=O)c2I)C1
InChIInChI=1S/C12H17IN4O3/c13-10-11(15-7-16-12(10)20)17-3-1-2-8(6-17)4-14-5-9(18)19/h7-8,14H,1-6H2,(H,18,19)(H,15,16,20)
InChIKeyPHPFYDKMVSDCJU-UHFFFAOYSA-N
XLogP0.27
TPSA98.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.20
LogP ≤ 50.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-(5-iodo-6-oxo-1H-pyrimidin-4-yl)piperidin-3-yl]methylamino]acetic acid?
The IUPAC name of 2-[[1-(5-iodo-6-oxo-1H-pyrimidin-4-yl)piperidin-3-yl]methylamino]acetic acid (CID 136745659) is 2-[[1-(5-iodo-6-oxo-1H-pyrimidin-4-yl)piperidin-3-yl]methylamino]acetic acid.
What is the SMILES notation for 2-[[1-(5-iodo-6-oxo-1H-pyrimidin-4-yl)piperidin-3-yl]methylamino]acetic acid?
The canonical SMILES for 2-[[1-(5-iodo-6-oxo-1H-pyrimidin-4-yl)piperidin-3-yl]methylamino]acetic acid is O=C(O)CNCC1CCCN(c2nc[nH]c(=O)c2I)C1.
What is the InChIKey of 2-[[1-(5-iodo-6-oxo-1H-pyrimidin-4-yl)piperidin-3-yl]methylamino]acetic acid?
The InChIKey is PHPFYDKMVSDCJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17IN4O3/c13-10-11(15-7-16-12(10)20)17-3-1-2-8(6-17)4-14-5-9(18)19/h7-8,14H,1-6H2,(H,18,19)(H,15,16,20).
What are the key properties of 2-[[1-(5-iodo-6-oxo-1H-pyrimidin-4-yl)piperidin-3-yl]methylamino]acetic acid?
2-[[1-(5-iodo-6-oxo-1H-pyrimidin-4-yl)piperidin-3-yl]methylamino]acetic acid has a molecular weight of 392.20 g/mol, XLogP of 0.27, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(5-iodo-6-oxo-1H-pyrimidin-4-yl)piperidin-3-yl]methylamino]acetic acid is sourced from PubChem (CID 136745659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).