5-bromo-1,3-dimethyl-6-[(4-methylpiperazin-1-yl)methyl]-5H-pyrimidin-1-ium-2,4-dione

C12H20BrN4O2+ — CID 75117798

IUPAC5-bromo-1,3-dimethyl-6-[(4-methylpiperazin-1-yl)methyl]-5H-pyrimidin-1-ium-2,4-dione
SMILESCN1CCN(CC2=[N+](C)C(=O)N(C)C(=O)C2Br)CC1
InChIInChI=1S/C12H20BrN4O2/c1-14-4-6-17(7-5-14)8-9-10(13)11(18)16(3)12(19)15(9)2/h10H,4-8H2,1-3H3/q+1
InChIKeyDATRDCKWVAZGTA-UHFFFAOYSA-N
MW332.22 g/mol
LogP-0.33
Rot. Bonds2

About 5-bromo-1,3-dimethyl-6-[(4-methylpiperazin-1-yl)methyl]-5H-pyrimidin-1-ium-2,4-dione

5-bromo-1,3-dimethyl-6-[(4-methylpiperazin-1-yl)methyl]-5H-pyrimidin-1-ium-2,4-dione (PubChem CID 75117798) has the molecular formula C12H20BrN4O2+ and a molecular weight of 332.22 g/mol. Its IUPAC name is 5-bromo-1,3-dimethyl-6-[(4-methylpiperazin-1-yl)methyl]-5H-pyrimidin-1-ium-2,4-dione.

Molecular Properties

Compound Name5-bromo-1,3-dimethyl-6-[(4-methylpiperazin-1-yl)methyl]-5H-pyrimidin-1-ium-2,4-dione
PubChem CID75117798
Molecular FormulaC12H20BrN4O2+
Molecular Weight332.22 g/mol
Exact Mass331.08
IUPAC Name5-bromo-1,3-dimethyl-6-[(4-methylpiperazin-1-yl)methyl]-5H-pyrimidin-1-ium-2,4-dione
SMILESCN1CCN(CC2=[N+](C)C(=O)N(C)C(=O)C2Br)CC1
InChIInChI=1S/C12H20BrN4O2/c1-14-4-6-17(7-5-14)8-9-10(13)11(18)16(3)12(19)15(9)2/h10H,4-8H2,1-3H3/q+1
InChIKeyDATRDCKWVAZGTA-UHFFFAOYSA-N
XLogP-0.33
TPSA46.87 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.22
LogP ≤ 5-0.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-1,3-dimethyl-6-[(4-methylpiperazin-1-yl)methyl]-5H-pyrimidin-1-ium-2,4-dione?
The IUPAC name of 5-bromo-1,3-dimethyl-6-[(4-methylpiperazin-1-yl)methyl]-5H-pyrimidin-1-ium-2,4-dione (CID 75117798) is 5-bromo-1,3-dimethyl-6-[(4-methylpiperazin-1-yl)methyl]-5H-pyrimidin-1-ium-2,4-dione.
What is the SMILES notation for 5-bromo-1,3-dimethyl-6-[(4-methylpiperazin-1-yl)methyl]-5H-pyrimidin-1-ium-2,4-dione?
The canonical SMILES for 5-bromo-1,3-dimethyl-6-[(4-methylpiperazin-1-yl)methyl]-5H-pyrimidin-1-ium-2,4-dione is CN1CCN(CC2=[N+](C)C(=O)N(C)C(=O)C2Br)CC1.
What is the InChIKey of 5-bromo-1,3-dimethyl-6-[(4-methylpiperazin-1-yl)methyl]-5H-pyrimidin-1-ium-2,4-dione?
The InChIKey is DATRDCKWVAZGTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20BrN4O2/c1-14-4-6-17(7-5-14)8-9-10(13)11(18)16(3)12(19)15(9)2/h10H,4-8H2,1-3H3/q+1.
What are the key properties of 5-bromo-1,3-dimethyl-6-[(4-methylpiperazin-1-yl)methyl]-5H-pyrimidin-1-ium-2,4-dione?
5-bromo-1,3-dimethyl-6-[(4-methylpiperazin-1-yl)methyl]-5H-pyrimidin-1-ium-2,4-dione has a molecular weight of 332.22 g/mol, XLogP of -0.33, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1,3-dimethyl-6-[(4-methylpiperazin-1-yl)methyl]-5H-pyrimidin-1-ium-2,4-dione is sourced from PubChem (CID 75117798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).