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

C12H20IN5O — CID 136957751

IUPAC4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-5-iodo-1H-pyrimidin-6-one
SMILESCN(C)CCN1CCN(c2nc[nH]c(=O)c2I)CC1
InChIInChI=1S/C12H20IN5O/c1-16(2)3-4-17-5-7-18(8-6-17)11-10(13)12(19)15-9-14-11/h9H,3-8H2,1-2H3,(H,14,15,19)
InChIKeyFVIRQVSUFXTMHA-UHFFFAOYSA-N
MW377.23 g/mol
LogP0.06
Rot. Bonds4

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

4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-5-iodo-1H-pyrimidin-6-one (PubChem CID 136957751) has the molecular formula C12H20IN5O and a molecular weight of 377.23 g/mol. Its IUPAC name is 4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-5-iodo-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-5-iodo-1H-pyrimidin-6-one
PubChem CID136957751
Molecular FormulaC12H20IN5O
Molecular Weight377.23 g/mol
Exact Mass377.07
IUPAC Name4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-5-iodo-1H-pyrimidin-6-one
SMILESCN(C)CCN1CCN(c2nc[nH]c(=O)c2I)CC1
InChIInChI=1S/C12H20IN5O/c1-16(2)3-4-17-5-7-18(8-6-17)11-10(13)12(19)15-9-14-11/h9H,3-8H2,1-2H3,(H,14,15,19)
InChIKeyFVIRQVSUFXTMHA-UHFFFAOYSA-N
XLogP0.06
TPSA55.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.23
LogP ≤ 50.06
H-Bond Donors ≤ 51
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-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-5-iodo-1H-pyrimidin-6-one?
The IUPAC name of 4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-5-iodo-1H-pyrimidin-6-one (CID 136957751) is 4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-5-iodo-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-5-iodo-1H-pyrimidin-6-one?
The canonical SMILES for 4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-5-iodo-1H-pyrimidin-6-one is CN(C)CCN1CCN(c2nc[nH]c(=O)c2I)CC1.
What is the InChIKey of 4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-5-iodo-1H-pyrimidin-6-one?
The InChIKey is FVIRQVSUFXTMHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20IN5O/c1-16(2)3-4-17-5-7-18(8-6-17)11-10(13)12(19)15-9-14-11/h9H,3-8H2,1-2H3,(H,14,15,19).
What are the key properties of 4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-5-iodo-1H-pyrimidin-6-one?
4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-5-iodo-1H-pyrimidin-6-one has a molecular weight of 377.23 g/mol, XLogP of 0.06, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-5-iodo-1H-pyrimidin-6-one is sourced from PubChem (CID 136957751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).