4-(4-butan-2-ylpiperazin-1-yl)-5-iodo-1H-pyrimidin-6-one

C12H19IN4O — CID 136957746

IUPAC4-(4-butan-2-ylpiperazin-1-yl)-5-iodo-1H-pyrimidin-6-one
SMILESCCC(C)N1CCN(c2nc[nH]c(=O)c2I)CC1
InChIInChI=1S/C12H19IN4O/c1-3-9(2)16-4-6-17(7-5-16)11-10(13)12(18)15-8-14-11/h8-9H,3-7H2,1-2H3,(H,14,15,18)
InChIKeyILNOSGQCUSKHTN-UHFFFAOYSA-N
MW362.22 g/mol
LogP1.29
Rot. Bonds3

About 4-(4-butan-2-ylpiperazin-1-yl)-5-iodo-1H-pyrimidin-6-one

4-(4-butan-2-ylpiperazin-1-yl)-5-iodo-1H-pyrimidin-6-one (PubChem CID 136957746) has the molecular formula C12H19IN4O and a molecular weight of 362.22 g/mol. Its IUPAC name is 4-(4-butan-2-ylpiperazin-1-yl)-5-iodo-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(4-butan-2-ylpiperazin-1-yl)-5-iodo-1H-pyrimidin-6-one
PubChem CID136957746
Molecular FormulaC12H19IN4O
Molecular Weight362.22 g/mol
Exact Mass362.06
IUPAC Name4-(4-butan-2-ylpiperazin-1-yl)-5-iodo-1H-pyrimidin-6-one
SMILESCCC(C)N1CCN(c2nc[nH]c(=O)c2I)CC1
InChIInChI=1S/C12H19IN4O/c1-3-9(2)16-4-6-17(7-5-16)11-10(13)12(18)15-8-14-11/h8-9H,3-7H2,1-2H3,(H,14,15,18)
InChIKeyILNOSGQCUSKHTN-UHFFFAOYSA-N
XLogP1.29
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.22
LogP ≤ 51.29
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 4-(4-butan-2-ylpiperazin-1-yl)-5-iodo-1H-pyrimidin-6-one?
The IUPAC name of 4-(4-butan-2-ylpiperazin-1-yl)-5-iodo-1H-pyrimidin-6-one (CID 136957746) is 4-(4-butan-2-ylpiperazin-1-yl)-5-iodo-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(4-butan-2-ylpiperazin-1-yl)-5-iodo-1H-pyrimidin-6-one?
The canonical SMILES for 4-(4-butan-2-ylpiperazin-1-yl)-5-iodo-1H-pyrimidin-6-one is CCC(C)N1CCN(c2nc[nH]c(=O)c2I)CC1.
What is the InChIKey of 4-(4-butan-2-ylpiperazin-1-yl)-5-iodo-1H-pyrimidin-6-one?
The InChIKey is ILNOSGQCUSKHTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19IN4O/c1-3-9(2)16-4-6-17(7-5-16)11-10(13)12(18)15-8-14-11/h8-9H,3-7H2,1-2H3,(H,14,15,18).
What are the key properties of 4-(4-butan-2-ylpiperazin-1-yl)-5-iodo-1H-pyrimidin-6-one?
4-(4-butan-2-ylpiperazin-1-yl)-5-iodo-1H-pyrimidin-6-one has a molecular weight of 362.22 g/mol, XLogP of 1.29, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-butan-2-ylpiperazin-1-yl)-5-iodo-1H-pyrimidin-6-one is sourced from PubChem (CID 136957746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).