5-iodo-4-(3-piperidin-4-yloxypropylamino)-1H-pyrimidin-6-one

C12H19IN4O2 — CID 136978196

IUPAC5-iodo-4-(3-piperidin-4-yloxypropylamino)-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(NCCCOC2CCNCC2)c1I
InChIInChI=1S/C12H19IN4O2/c13-10-11(16-8-17-12(10)18)15-4-1-7-19-9-2-5-14-6-3-9/h8-9,14H,1-7H2,(H2,15,16,17,18)
InChIKeyHXZNNSTUOONVBP-UHFFFAOYSA-N
MW378.21 g/mol
LogP0.95
Rot. Bonds6

About 5-iodo-4-(3-piperidin-4-yloxypropylamino)-1H-pyrimidin-6-one

5-iodo-4-(3-piperidin-4-yloxypropylamino)-1H-pyrimidin-6-one (PubChem CID 136978196) has the molecular formula C12H19IN4O2 and a molecular weight of 378.21 g/mol. Its IUPAC name is 5-iodo-4-(3-piperidin-4-yloxypropylamino)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-iodo-4-(3-piperidin-4-yloxypropylamino)-1H-pyrimidin-6-one
PubChem CID136978196
Molecular FormulaC12H19IN4O2
Molecular Weight378.21 g/mol
Exact Mass378.06
IUPAC Name5-iodo-4-(3-piperidin-4-yloxypropylamino)-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(NCCCOC2CCNCC2)c1I
InChIInChI=1S/C12H19IN4O2/c13-10-11(16-8-17-12(10)18)15-4-1-7-19-9-2-5-14-6-3-9/h8-9,14H,1-7H2,(H2,15,16,17,18)
InChIKeyHXZNNSTUOONVBP-UHFFFAOYSA-N
XLogP0.95
TPSA79.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.21
LogP ≤ 50.95
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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Frequently Asked Questions

What is the IUPAC name of 5-iodo-4-(3-piperidin-4-yloxypropylamino)-1H-pyrimidin-6-one?
The IUPAC name of 5-iodo-4-(3-piperidin-4-yloxypropylamino)-1H-pyrimidin-6-one (CID 136978196) is 5-iodo-4-(3-piperidin-4-yloxypropylamino)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-iodo-4-(3-piperidin-4-yloxypropylamino)-1H-pyrimidin-6-one?
The canonical SMILES for 5-iodo-4-(3-piperidin-4-yloxypropylamino)-1H-pyrimidin-6-one is O=c1[nH]cnc(NCCCOC2CCNCC2)c1I.
What is the InChIKey of 5-iodo-4-(3-piperidin-4-yloxypropylamino)-1H-pyrimidin-6-one?
The InChIKey is HXZNNSTUOONVBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19IN4O2/c13-10-11(16-8-17-12(10)18)15-4-1-7-19-9-2-5-14-6-3-9/h8-9,14H,1-7H2,(H2,15,16,17,18).
What are the key properties of 5-iodo-4-(3-piperidin-4-yloxypropylamino)-1H-pyrimidin-6-one?
5-iodo-4-(3-piperidin-4-yloxypropylamino)-1H-pyrimidin-6-one has a molecular weight of 378.21 g/mol, XLogP of 0.95, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-4-(3-piperidin-4-yloxypropylamino)-1H-pyrimidin-6-one is sourced from PubChem (CID 136978196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).