5-iodo-4-(2-piperidin-4-yloxyethylamino)-1H-pyrimidin-6-one

C11H17IN4O2 — CID 136978187

IUPAC5-iodo-4-(2-piperidin-4-yloxyethylamino)-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(NCCOC2CCNCC2)c1I
InChIInChI=1S/C11H17IN4O2/c12-9-10(15-7-16-11(9)17)14-5-6-18-8-1-3-13-4-2-8/h7-8,13H,1-6H2,(H2,14,15,16,17)
InChIKeyBISRTBIRBXZOQR-UHFFFAOYSA-N
MW364.19 g/mol
LogP0.56
Rot. Bonds5

About 5-iodo-4-(2-piperidin-4-yloxyethylamino)-1H-pyrimidin-6-one

5-iodo-4-(2-piperidin-4-yloxyethylamino)-1H-pyrimidin-6-one (PubChem CID 136978187) has the molecular formula C11H17IN4O2 and a molecular weight of 364.19 g/mol. Its IUPAC name is 5-iodo-4-(2-piperidin-4-yloxyethylamino)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-iodo-4-(2-piperidin-4-yloxyethylamino)-1H-pyrimidin-6-one
PubChem CID136978187
Molecular FormulaC11H17IN4O2
Molecular Weight364.19 g/mol
Exact Mass364.04
IUPAC Name5-iodo-4-(2-piperidin-4-yloxyethylamino)-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(NCCOC2CCNCC2)c1I
InChIInChI=1S/C11H17IN4O2/c12-9-10(15-7-16-11(9)17)14-5-6-18-8-1-3-13-4-2-8/h7-8,13H,1-6H2,(H2,14,15,16,17)
InChIKeyBISRTBIRBXZOQR-UHFFFAOYSA-N
XLogP0.56
TPSA79.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.19
LogP ≤ 50.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-iodo-4-[(3S)-piperidin-3-yl]oxy-1H-pyrimidin-6-one
CID 104939644
5-iodo-4-piperidin-4-yloxy-1H-pyrimidin-6-one
CID 114586286
5-iodo-4-piperidin-3-yloxy-1H-pyrimidin-6-one
CID 114586406
5-iodo-4-(morpholin-3-ylmethylamino)-1H-pyrimidin-6-one
CID 136706913
5-iodo-4-(3-methoxypiperidin-1-yl)-1H-pyrimidin-6-one
CID 136749180
4-[2-(aminomethyl)-6-methylmorpholin-4-yl]-5-iodo-1H-pyrimidin-6-one
CID 136783271
4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-5-iodo-1H-pyrimidin-6-one
CID 136825657
4-(4-ethoxypiperidin-1-yl)-5-iodo-1H-pyrimidin-6-one
CID 136954311
5-iodo-4-[methyl(oxan-2-ylmethyl)amino]-1H-pyrimidin-6-one
CID 136954312
5-iodo-4-(3-morpholin-4-ylpropylamino)-1H-pyrimidin-6-one
CID 136956036
4-(1,4-dioxan-2-ylmethylamino)-5-iodo-1H-pyrimidin-6-one
CID 136956240
5-iodo-4-(oxan-2-ylmethylamino)-1H-pyrimidin-6-one
CID 136956335

Frequently Asked Questions

What is the IUPAC name of 5-iodo-4-(2-piperidin-4-yloxyethylamino)-1H-pyrimidin-6-one?
The IUPAC name of 5-iodo-4-(2-piperidin-4-yloxyethylamino)-1H-pyrimidin-6-one (CID 136978187) is 5-iodo-4-(2-piperidin-4-yloxyethylamino)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-iodo-4-(2-piperidin-4-yloxyethylamino)-1H-pyrimidin-6-one?
The canonical SMILES for 5-iodo-4-(2-piperidin-4-yloxyethylamino)-1H-pyrimidin-6-one is O=c1[nH]cnc(NCCOC2CCNCC2)c1I.
What is the InChIKey of 5-iodo-4-(2-piperidin-4-yloxyethylamino)-1H-pyrimidin-6-one?
The InChIKey is BISRTBIRBXZOQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17IN4O2/c12-9-10(15-7-16-11(9)17)14-5-6-18-8-1-3-13-4-2-8/h7-8,13H,1-6H2,(H2,14,15,16,17).
What are the key properties of 5-iodo-4-(2-piperidin-4-yloxyethylamino)-1H-pyrimidin-6-one?
5-iodo-4-(2-piperidin-4-yloxyethylamino)-1H-pyrimidin-6-one has a molecular weight of 364.19 g/mol, XLogP of 0.56, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-4-(2-piperidin-4-yloxyethylamino)-1H-pyrimidin-6-one is sourced from PubChem (CID 136978187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).