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

C12H18BrN3O2 — CID 66309159

IUPAC5-bromo-3-[2-[1-(oxolan-2-yl)ethylamino]ethyl]pyrimidin-4-one
SMILESCC(NCCn1cncc(Br)c1=O)C1CCCO1
InChIInChI=1S/C12H18BrN3O2/c1-9(11-3-2-6-18-11)15-4-5-16-8-14-7-10(13)12(16)17/h7-9,11,15H,2-6H2,1H3
InChIKeyCFCRRKCHDZRXJM-UHFFFAOYSA-N
MW316.20 g/mol
LogP1.16
Rot. Bonds5

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

5-bromo-3-[2-[1-(oxolan-2-yl)ethylamino]ethyl]pyrimidin-4-one (PubChem CID 66309159) has the molecular formula C12H18BrN3O2 and a molecular weight of 316.20 g/mol. Its IUPAC name is 5-bromo-3-[2-[1-(oxolan-2-yl)ethylamino]ethyl]pyrimidin-4-one.

Molecular Properties

Compound Name5-bromo-3-[2-[1-(oxolan-2-yl)ethylamino]ethyl]pyrimidin-4-one
PubChem CID66309159
Molecular FormulaC12H18BrN3O2
Molecular Weight316.20 g/mol
Exact Mass315.06
IUPAC Name5-bromo-3-[2-[1-(oxolan-2-yl)ethylamino]ethyl]pyrimidin-4-one
SMILESCC(NCCn1cncc(Br)c1=O)C1CCCO1
InChIInChI=1S/C12H18BrN3O2/c1-9(11-3-2-6-18-11)15-4-5-16-8-14-7-10(13)12(16)17/h7-9,11,15H,2-6H2,1H3
InChIKeyCFCRRKCHDZRXJM-UHFFFAOYSA-N
XLogP1.16
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.20
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-[2-[1-(oxolan-2-yl)ethylamino]ethyl]pyrimidin-4-one?
The IUPAC name of 5-bromo-3-[2-[1-(oxolan-2-yl)ethylamino]ethyl]pyrimidin-4-one (CID 66309159) is 5-bromo-3-[2-[1-(oxolan-2-yl)ethylamino]ethyl]pyrimidin-4-one.
What is the SMILES notation for 5-bromo-3-[2-[1-(oxolan-2-yl)ethylamino]ethyl]pyrimidin-4-one?
The canonical SMILES for 5-bromo-3-[2-[1-(oxolan-2-yl)ethylamino]ethyl]pyrimidin-4-one is CC(NCCn1cncc(Br)c1=O)C1CCCO1.
What is the InChIKey of 5-bromo-3-[2-[1-(oxolan-2-yl)ethylamino]ethyl]pyrimidin-4-one?
The InChIKey is CFCRRKCHDZRXJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrN3O2/c1-9(11-3-2-6-18-11)15-4-5-16-8-14-7-10(13)12(16)17/h7-9,11,15H,2-6H2,1H3.
What are the key properties of 5-bromo-3-[2-[1-(oxolan-2-yl)ethylamino]ethyl]pyrimidin-4-one?
5-bromo-3-[2-[1-(oxolan-2-yl)ethylamino]ethyl]pyrimidin-4-one has a molecular weight of 316.20 g/mol, XLogP of 1.16, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-[2-[1-(oxolan-2-yl)ethylamino]ethyl]pyrimidin-4-one is sourced from PubChem (CID 66309159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).