4-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-5-iodo-1H-pyrimidin-6-one

C12H19IN4O2 — CID 136957936

IUPAC4-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-5-iodo-1H-pyrimidin-6-one
SMILESCC(C)(O)CN1CCN(c2nc[nH]c(=O)c2I)CC1
InChIInChI=1S/C12H19IN4O2/c1-12(2,19)7-16-3-5-17(6-4-16)10-9(13)11(18)15-8-14-10/h8,19H,3-7H2,1-2H3,(H,14,15,18)
InChIKeySVLWJEOYHMGDFH-UHFFFAOYSA-N
MW378.21 g/mol
LogP0.27
Rot. Bonds3

About 4-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-5-iodo-1H-pyrimidin-6-one

4-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-5-iodo-1H-pyrimidin-6-one (PubChem CID 136957936) has the molecular formula C12H19IN4O2 and a molecular weight of 378.21 g/mol. Its IUPAC name is 4-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-5-iodo-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-5-iodo-1H-pyrimidin-6-one
PubChem CID136957936
Molecular FormulaC12H19IN4O2
Molecular Weight378.21 g/mol
Exact Mass378.06
IUPAC Name4-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-5-iodo-1H-pyrimidin-6-one
SMILESCC(C)(O)CN1CCN(c2nc[nH]c(=O)c2I)CC1
InChIInChI=1S/C12H19IN4O2/c1-12(2,19)7-16-3-5-17(6-4-16)10-9(13)11(18)15-8-14-10/h8,19H,3-7H2,1-2H3,(H,14,15,18)
InChIKeySVLWJEOYHMGDFH-UHFFFAOYSA-N
XLogP0.27
TPSA72.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.21
LogP ≤ 50.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-amino-4-(2,2,6,6-tetramethylmorpholin-4-yl)-1H-pyrimidin-6-one
CID 136822013
4-[[3-(dimethylamino)-2-hydroxy-2-methylpropyl]amino]-5-iodo-1H-pyrimidin-6-one
CID 136857372
5-iodo-4-[2-(4-methylpiperazin-1-yl)ethylamino]-1H-pyrimidin-6-one
CID 136956198
5-iodo-4-(4-propylpiperazin-1-yl)-1H-pyrimidin-6-one
CID 136957343
4-(4-tert-butylpiperazin-1-yl)-5-iodo-1H-pyrimidin-6-one
CID 136957674
4-(4-butan-2-ylpiperazin-1-yl)-5-iodo-1H-pyrimidin-6-one
CID 136957746
5-iodo-4-[4-(2-methylpropyl)piperazin-1-yl]-1H-pyrimidin-6-one
CID 136957748
4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-5-iodo-1H-pyrimidin-6-one
CID 136957751
4-(4-ethyl-3-methylpiperazin-1-yl)-5-iodo-1H-pyrimidin-6-one
CID 136957846
5-iodo-4-(3,3,4-trimethylpiperazin-1-yl)-1H-pyrimidin-6-one
CID 136957871
5-bromo-4-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-1H-pyrimidin-6-one
CID 136957938
4-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-1H-pyrimidin-6-one
CID 136957939

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-5-iodo-1H-pyrimidin-6-one?
The IUPAC name of 4-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-5-iodo-1H-pyrimidin-6-one (CID 136957936) is 4-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-5-iodo-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-5-iodo-1H-pyrimidin-6-one?
The canonical SMILES for 4-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-5-iodo-1H-pyrimidin-6-one is CC(C)(O)CN1CCN(c2nc[nH]c(=O)c2I)CC1.
What is the InChIKey of 4-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-5-iodo-1H-pyrimidin-6-one?
The InChIKey is SVLWJEOYHMGDFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19IN4O2/c1-12(2,19)7-16-3-5-17(6-4-16)10-9(13)11(18)15-8-14-10/h8,19H,3-7H2,1-2H3,(H,14,15,18).
What are the key properties of 4-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-5-iodo-1H-pyrimidin-6-one?
4-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-5-iodo-1H-pyrimidin-6-one has a molecular weight of 378.21 g/mol, XLogP of 0.27, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-5-iodo-1H-pyrimidin-6-one is sourced from PubChem (CID 136957936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).