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

C12H20BrN5O — CID 136957753

IUPAC5-bromo-4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-1H-pyrimidin-6-one
SMILESCN(C)CCN1CCN(c2nc[nH]c(=O)c2Br)CC1
InChIInChI=1S/C12H20BrN5O/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)
InChIKeyQNNKNRXWLMLVEH-UHFFFAOYSA-N
MW330.23 g/mol
LogP0.22
Rot. Bonds4

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

5-bromo-4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-1H-pyrimidin-6-one (PubChem CID 136957753) has the molecular formula C12H20BrN5O and a molecular weight of 330.23 g/mol. Its IUPAC name is 5-bromo-4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-bromo-4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-1H-pyrimidin-6-one
PubChem CID136957753
Molecular FormulaC12H20BrN5O
Molecular Weight330.23 g/mol
Exact Mass329.09
IUPAC Name5-bromo-4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-1H-pyrimidin-6-one
SMILESCN(C)CCN1CCN(c2nc[nH]c(=O)c2Br)CC1
InChIInChI=1S/C12H20BrN5O/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)
InChIKeyQNNKNRXWLMLVEH-UHFFFAOYSA-N
XLogP0.22
TPSA55.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.23
LogP ≤ 50.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-1H-pyrimidin-6-one?
The IUPAC name of 5-bromo-4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-1H-pyrimidin-6-one (CID 136957753) is 5-bromo-4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-bromo-4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-1H-pyrimidin-6-one?
The canonical SMILES for 5-bromo-4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-1H-pyrimidin-6-one is CN(C)CCN1CCN(c2nc[nH]c(=O)c2Br)CC1.
What is the InChIKey of 5-bromo-4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-1H-pyrimidin-6-one?
The InChIKey is QNNKNRXWLMLVEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20BrN5O/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 5-bromo-4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-1H-pyrimidin-6-one?
5-bromo-4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-1H-pyrimidin-6-one has a molecular weight of 330.23 g/mol, XLogP of 0.22, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-1H-pyrimidin-6-one is sourced from PubChem (CID 136957753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).