5-bromo-4-[2-[di(propan-2-yl)amino]ethoxy]-1H-pyrimidin-6-one

C12H20BrN3O2 — CID 114676538

IUPAC5-bromo-4-[2-[di(propan-2-yl)amino]ethoxy]-1H-pyrimidin-6-one
SMILESCC(C)N(CCOc1nc[nH]c(=O)c1Br)C(C)C
InChIInChI=1S/C12H20BrN3O2/c1-8(2)16(9(3)4)5-6-18-12-10(13)11(17)14-7-15-12/h7-9H,5-6H2,1-4H3,(H,14,15,17)
InChIKeyQRUQOYIUUNJGOT-UHFFFAOYSA-N
MW318.22 g/mol
LogP2.03
Rot. Bonds6

About 5-bromo-4-[2-[di(propan-2-yl)amino]ethoxy]-1H-pyrimidin-6-one

5-bromo-4-[2-[di(propan-2-yl)amino]ethoxy]-1H-pyrimidin-6-one (PubChem CID 114676538) has the molecular formula C12H20BrN3O2 and a molecular weight of 318.22 g/mol. Its IUPAC name is 5-bromo-4-[2-[di(propan-2-yl)amino]ethoxy]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-bromo-4-[2-[di(propan-2-yl)amino]ethoxy]-1H-pyrimidin-6-one
PubChem CID114676538
Molecular FormulaC12H20BrN3O2
Molecular Weight318.22 g/mol
Exact Mass317.07
IUPAC Name5-bromo-4-[2-[di(propan-2-yl)amino]ethoxy]-1H-pyrimidin-6-one
SMILESCC(C)N(CCOc1nc[nH]c(=O)c1Br)C(C)C
InChIInChI=1S/C12H20BrN3O2/c1-8(2)16(9(3)4)5-6-18-12-10(13)11(17)14-7-15-12/h7-9H,5-6H2,1-4H3,(H,14,15,17)
InChIKeyQRUQOYIUUNJGOT-UHFFFAOYSA-N
XLogP2.03
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.22
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-[2-[di(propan-2-yl)amino]ethoxy]-1H-pyrimidin-6-one?
The IUPAC name of 5-bromo-4-[2-[di(propan-2-yl)amino]ethoxy]-1H-pyrimidin-6-one (CID 114676538) is 5-bromo-4-[2-[di(propan-2-yl)amino]ethoxy]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-bromo-4-[2-[di(propan-2-yl)amino]ethoxy]-1H-pyrimidin-6-one?
The canonical SMILES for 5-bromo-4-[2-[di(propan-2-yl)amino]ethoxy]-1H-pyrimidin-6-one is CC(C)N(CCOc1nc[nH]c(=O)c1Br)C(C)C.
What is the InChIKey of 5-bromo-4-[2-[di(propan-2-yl)amino]ethoxy]-1H-pyrimidin-6-one?
The InChIKey is QRUQOYIUUNJGOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20BrN3O2/c1-8(2)16(9(3)4)5-6-18-12-10(13)11(17)14-7-15-12/h7-9H,5-6H2,1-4H3,(H,14,15,17).
What are the key properties of 5-bromo-4-[2-[di(propan-2-yl)amino]ethoxy]-1H-pyrimidin-6-one?
5-bromo-4-[2-[di(propan-2-yl)amino]ethoxy]-1H-pyrimidin-6-one has a molecular weight of 318.22 g/mol, XLogP of 2.03, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-[2-[di(propan-2-yl)amino]ethoxy]-1H-pyrimidin-6-one is sourced from PubChem (CID 114676538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).