5-bromo-4-[2-(4-methylpiperazin-1-yl)ethylamino]-1H-pyrimidin-6-one

C11H18BrN5O — CID 136956200

IUPAC5-bromo-4-[2-(4-methylpiperazin-1-yl)ethylamino]-1H-pyrimidin-6-one
SMILESCN1CCN(CCNc2nc[nH]c(=O)c2Br)CC1
InChIInChI=1S/C11H18BrN5O/c1-16-4-6-17(7-5-16)3-2-13-10-9(12)11(18)15-8-14-10/h8H,2-7H2,1H3,(H2,13,14,15,18)
InChIKeyOSGAZLWBXXKNRU-UHFFFAOYSA-N
MW316.20 g/mol
LogP0.19
Rot. Bonds4

About 5-bromo-4-[2-(4-methylpiperazin-1-yl)ethylamino]-1H-pyrimidin-6-one

5-bromo-4-[2-(4-methylpiperazin-1-yl)ethylamino]-1H-pyrimidin-6-one (PubChem CID 136956200) has the molecular formula C11H18BrN5O and a molecular weight of 316.20 g/mol. Its IUPAC name is 5-bromo-4-[2-(4-methylpiperazin-1-yl)ethylamino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-bromo-4-[2-(4-methylpiperazin-1-yl)ethylamino]-1H-pyrimidin-6-one
PubChem CID136956200
Molecular FormulaC11H18BrN5O
Molecular Weight316.20 g/mol
Exact Mass315.07
IUPAC Name5-bromo-4-[2-(4-methylpiperazin-1-yl)ethylamino]-1H-pyrimidin-6-one
SMILESCN1CCN(CCNc2nc[nH]c(=O)c2Br)CC1
InChIInChI=1S/C11H18BrN5O/c1-16-4-6-17(7-5-16)3-2-13-10-9(12)11(18)15-8-14-10/h8H,2-7H2,1H3,(H2,13,14,15,18)
InChIKeyOSGAZLWBXXKNRU-UHFFFAOYSA-N
XLogP0.19
TPSA64.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.20
LogP ≤ 50.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-[2-(4-methylpiperazin-1-yl)ethylamino]-1H-pyrimidin-6-one?
The IUPAC name of 5-bromo-4-[2-(4-methylpiperazin-1-yl)ethylamino]-1H-pyrimidin-6-one (CID 136956200) is 5-bromo-4-[2-(4-methylpiperazin-1-yl)ethylamino]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-bromo-4-[2-(4-methylpiperazin-1-yl)ethylamino]-1H-pyrimidin-6-one?
The canonical SMILES for 5-bromo-4-[2-(4-methylpiperazin-1-yl)ethylamino]-1H-pyrimidin-6-one is CN1CCN(CCNc2nc[nH]c(=O)c2Br)CC1.
What is the InChIKey of 5-bromo-4-[2-(4-methylpiperazin-1-yl)ethylamino]-1H-pyrimidin-6-one?
The InChIKey is OSGAZLWBXXKNRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18BrN5O/c1-16-4-6-17(7-5-16)3-2-13-10-9(12)11(18)15-8-14-10/h8H,2-7H2,1H3,(H2,13,14,15,18).
What are the key properties of 5-bromo-4-[2-(4-methylpiperazin-1-yl)ethylamino]-1H-pyrimidin-6-one?
5-bromo-4-[2-(4-methylpiperazin-1-yl)ethylamino]-1H-pyrimidin-6-one has a molecular weight of 316.20 g/mol, XLogP of 0.19, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-[2-(4-methylpiperazin-1-yl)ethylamino]-1H-pyrimidin-6-one is sourced from PubChem (CID 136956200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).