5-iodo-4-(4-methyl-3-oxopiperazin-1-yl)-1H-pyrimidin-6-one

C9H11IN4O2 — CID 136957920

IUPAC5-iodo-4-(4-methyl-3-oxopiperazin-1-yl)-1H-pyrimidin-6-one
SMILESCN1CCN(c2nc[nH]c(=O)c2I)CC1=O
InChIInChI=1S/C9H11IN4O2/c1-13-2-3-14(4-6(13)15)8-7(10)9(16)12-5-11-8/h5H,2-4H2,1H3,(H,11,12,16)
InChIKeyXLZDYTMBNFTXKV-UHFFFAOYSA-N
MW334.12 g/mol
LogP-0.35
Rot. Bonds1

About 5-iodo-4-(4-methyl-3-oxopiperazin-1-yl)-1H-pyrimidin-6-one

5-iodo-4-(4-methyl-3-oxopiperazin-1-yl)-1H-pyrimidin-6-one (PubChem CID 136957920) has the molecular formula C9H11IN4O2 and a molecular weight of 334.12 g/mol. Its IUPAC name is 5-iodo-4-(4-methyl-3-oxopiperazin-1-yl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-iodo-4-(4-methyl-3-oxopiperazin-1-yl)-1H-pyrimidin-6-one
PubChem CID136957920
Molecular FormulaC9H11IN4O2
Molecular Weight334.12 g/mol
Exact Mass333.99
IUPAC Name5-iodo-4-(4-methyl-3-oxopiperazin-1-yl)-1H-pyrimidin-6-one
SMILESCN1CCN(c2nc[nH]c(=O)c2I)CC1=O
InChIInChI=1S/C9H11IN4O2/c1-13-2-3-14(4-6(13)15)8-7(10)9(16)12-5-11-8/h5H,2-4H2,1H3,(H,11,12,16)
InChIKeyXLZDYTMBNFTXKV-UHFFFAOYSA-N
XLogP-0.35
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.12
LogP ≤ 5-0.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-iodo-4-(4-methyl-3-oxopiperazin-1-yl)-1H-pyrimidin-6-one?
The IUPAC name of 5-iodo-4-(4-methyl-3-oxopiperazin-1-yl)-1H-pyrimidin-6-one (CID 136957920) is 5-iodo-4-(4-methyl-3-oxopiperazin-1-yl)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-iodo-4-(4-methyl-3-oxopiperazin-1-yl)-1H-pyrimidin-6-one?
The canonical SMILES for 5-iodo-4-(4-methyl-3-oxopiperazin-1-yl)-1H-pyrimidin-6-one is CN1CCN(c2nc[nH]c(=O)c2I)CC1=O.
What is the InChIKey of 5-iodo-4-(4-methyl-3-oxopiperazin-1-yl)-1H-pyrimidin-6-one?
The InChIKey is XLZDYTMBNFTXKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11IN4O2/c1-13-2-3-14(4-6(13)15)8-7(10)9(16)12-5-11-8/h5H,2-4H2,1H3,(H,11,12,16).
What are the key properties of 5-iodo-4-(4-methyl-3-oxopiperazin-1-yl)-1H-pyrimidin-6-one?
5-iodo-4-(4-methyl-3-oxopiperazin-1-yl)-1H-pyrimidin-6-one has a molecular weight of 334.12 g/mol, XLogP of -0.35, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-4-(4-methyl-3-oxopiperazin-1-yl)-1H-pyrimidin-6-one is sourced from PubChem (CID 136957920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).