4-hydroxy-5-iodo-2-(4-methylpiperazin-1-yl)-1H-pyrimidin-6-one

C9H13IN4O2 — CID 66284771

IUPAC4-hydroxy-5-iodo-2-(4-methylpiperazin-1-yl)-1H-pyrimidin-6-one
SMILESCN1CCN(c2nc(O)c(I)c(=O)[nH]2)CC1
InChIInChI=1S/C9H13IN4O2/c1-13-2-4-14(5-3-13)9-11-7(15)6(10)8(16)12-9/h2-5H2,1H3,(H2,11,12,15,16)
InChIKeyIICBTWAFXBZDNV-UHFFFAOYSA-N
MW336.13 g/mol
LogP-0.17
Rot. Bonds1

About 4-hydroxy-5-iodo-2-(4-methylpiperazin-1-yl)-1H-pyrimidin-6-one

4-hydroxy-5-iodo-2-(4-methylpiperazin-1-yl)-1H-pyrimidin-6-one (PubChem CID 66284771) has the molecular formula C9H13IN4O2 and a molecular weight of 336.13 g/mol. Its IUPAC name is 4-hydroxy-5-iodo-2-(4-methylpiperazin-1-yl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-hydroxy-5-iodo-2-(4-methylpiperazin-1-yl)-1H-pyrimidin-6-one
PubChem CID66284771
Molecular FormulaC9H13IN4O2
Molecular Weight336.13 g/mol
Exact Mass336.01
IUPAC Name4-hydroxy-5-iodo-2-(4-methylpiperazin-1-yl)-1H-pyrimidin-6-one
SMILESCN1CCN(c2nc(O)c(I)c(=O)[nH]2)CC1
InChIInChI=1S/C9H13IN4O2/c1-13-2-4-14(5-3-13)9-11-7(15)6(10)8(16)12-9/h2-5H2,1H3,(H2,11,12,15,16)
InChIKeyIICBTWAFXBZDNV-UHFFFAOYSA-N
XLogP-0.17
TPSA72.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.13
LogP ≤ 5-0.17
H-Bond Donors ≤ 52
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 4-hydroxy-5-iodo-2-(4-methylpiperazin-1-yl)-1H-pyrimidin-6-one?
The IUPAC name of 4-hydroxy-5-iodo-2-(4-methylpiperazin-1-yl)-1H-pyrimidin-6-one (CID 66284771) is 4-hydroxy-5-iodo-2-(4-methylpiperazin-1-yl)-1H-pyrimidin-6-one.
What is the SMILES notation for 4-hydroxy-5-iodo-2-(4-methylpiperazin-1-yl)-1H-pyrimidin-6-one?
The canonical SMILES for 4-hydroxy-5-iodo-2-(4-methylpiperazin-1-yl)-1H-pyrimidin-6-one is CN1CCN(c2nc(O)c(I)c(=O)[nH]2)CC1.
What is the InChIKey of 4-hydroxy-5-iodo-2-(4-methylpiperazin-1-yl)-1H-pyrimidin-6-one?
The InChIKey is IICBTWAFXBZDNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13IN4O2/c1-13-2-4-14(5-3-13)9-11-7(15)6(10)8(16)12-9/h2-5H2,1H3,(H2,11,12,15,16).
What are the key properties of 4-hydroxy-5-iodo-2-(4-methylpiperazin-1-yl)-1H-pyrimidin-6-one?
4-hydroxy-5-iodo-2-(4-methylpiperazin-1-yl)-1H-pyrimidin-6-one has a molecular weight of 336.13 g/mol, XLogP of -0.17, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-5-iodo-2-(4-methylpiperazin-1-yl)-1H-pyrimidin-6-one is sourced from PubChem (CID 66284771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).