5-bromo-6-methyl-3-[2-[1-(oxolan-2-yl)ethylamino]ethyl]pyrimidin-4-one

C13H20BrN3O2 — CID 66308994

IUPAC5-bromo-6-methyl-3-[2-[1-(oxolan-2-yl)ethylamino]ethyl]pyrimidin-4-one
SMILESCc1ncn(CCNC(C)C2CCCO2)c(=O)c1Br
InChIInChI=1S/C13H20BrN3O2/c1-9(11-4-3-7-19-11)15-5-6-17-8-16-10(2)12(14)13(17)18/h8-9,11,15H,3-7H2,1-2H3
InChIKeyMANZWIXVIIOENT-UHFFFAOYSA-N
MW330.23 g/mol
LogP1.47
Rot. Bonds5

About 5-bromo-6-methyl-3-[2-[1-(oxolan-2-yl)ethylamino]ethyl]pyrimidin-4-one

5-bromo-6-methyl-3-[2-[1-(oxolan-2-yl)ethylamino]ethyl]pyrimidin-4-one (PubChem CID 66308994) has the molecular formula C13H20BrN3O2 and a molecular weight of 330.23 g/mol. Its IUPAC name is 5-bromo-6-methyl-3-[2-[1-(oxolan-2-yl)ethylamino]ethyl]pyrimidin-4-one.

Molecular Properties

Compound Name5-bromo-6-methyl-3-[2-[1-(oxolan-2-yl)ethylamino]ethyl]pyrimidin-4-one
PubChem CID66308994
Molecular FormulaC13H20BrN3O2
Molecular Weight330.23 g/mol
Exact Mass329.07
IUPAC Name5-bromo-6-methyl-3-[2-[1-(oxolan-2-yl)ethylamino]ethyl]pyrimidin-4-one
SMILESCc1ncn(CCNC(C)C2CCCO2)c(=O)c1Br
InChIInChI=1S/C13H20BrN3O2/c1-9(11-4-3-7-19-11)15-5-6-17-8-16-10(2)12(14)13(17)18/h8-9,11,15H,3-7H2,1-2H3
InChIKeyMANZWIXVIIOENT-UHFFFAOYSA-N
XLogP1.47
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.23
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-methyl-3-[2-[1-(oxolan-2-yl)ethylamino]ethyl]pyrimidin-4-one?
The IUPAC name of 5-bromo-6-methyl-3-[2-[1-(oxolan-2-yl)ethylamino]ethyl]pyrimidin-4-one (CID 66308994) is 5-bromo-6-methyl-3-[2-[1-(oxolan-2-yl)ethylamino]ethyl]pyrimidin-4-one.
What is the SMILES notation for 5-bromo-6-methyl-3-[2-[1-(oxolan-2-yl)ethylamino]ethyl]pyrimidin-4-one?
The canonical SMILES for 5-bromo-6-methyl-3-[2-[1-(oxolan-2-yl)ethylamino]ethyl]pyrimidin-4-one is Cc1ncn(CCNC(C)C2CCCO2)c(=O)c1Br.
What is the InChIKey of 5-bromo-6-methyl-3-[2-[1-(oxolan-2-yl)ethylamino]ethyl]pyrimidin-4-one?
The InChIKey is MANZWIXVIIOENT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrN3O2/c1-9(11-4-3-7-19-11)15-5-6-17-8-16-10(2)12(14)13(17)18/h8-9,11,15H,3-7H2,1-2H3.
What are the key properties of 5-bromo-6-methyl-3-[2-[1-(oxolan-2-yl)ethylamino]ethyl]pyrimidin-4-one?
5-bromo-6-methyl-3-[2-[1-(oxolan-2-yl)ethylamino]ethyl]pyrimidin-4-one has a molecular weight of 330.23 g/mol, XLogP of 1.47, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-methyl-3-[2-[1-(oxolan-2-yl)ethylamino]ethyl]pyrimidin-4-one is sourced from PubChem (CID 66308994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).