5-bromo-4-[(1-hydroxy-2-methylpropan-2-yl)amino]-1H-pyrimidin-6-one

C8H12BrN3O2 — CID 136970373

IUPAC5-bromo-4-[(1-hydroxy-2-methylpropan-2-yl)amino]-1H-pyrimidin-6-one
SMILESCC(C)(CO)Nc1nc[nH]c(=O)c1Br
InChIInChI=1S/C8H12BrN3O2/c1-8(2,3-13)12-6-5(9)7(14)11-4-10-6/h4,13H,3H2,1-2H3,(H2,10,11,12,14)
InChIKeyNDRJNENVIGSWMF-UHFFFAOYSA-N
MW262.11 g/mol
LogP0.72
Rot. Bonds3

About 5-bromo-4-[(1-hydroxy-2-methylpropan-2-yl)amino]-1H-pyrimidin-6-one

5-bromo-4-[(1-hydroxy-2-methylpropan-2-yl)amino]-1H-pyrimidin-6-one (PubChem CID 136970373) has the molecular formula C8H12BrN3O2 and a molecular weight of 262.11 g/mol. Its IUPAC name is 5-bromo-4-[(1-hydroxy-2-methylpropan-2-yl)amino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-bromo-4-[(1-hydroxy-2-methylpropan-2-yl)amino]-1H-pyrimidin-6-one
PubChem CID136970373
Molecular FormulaC8H12BrN3O2
Molecular Weight262.11 g/mol
Exact Mass261.01
IUPAC Name5-bromo-4-[(1-hydroxy-2-methylpropan-2-yl)amino]-1H-pyrimidin-6-one
SMILESCC(C)(CO)Nc1nc[nH]c(=O)c1Br
InChIInChI=1S/C8H12BrN3O2/c1-8(2,3-13)12-6-5(9)7(14)11-4-10-6/h4,13H,3H2,1-2H3,(H2,10,11,12,14)
InChIKeyNDRJNENVIGSWMF-UHFFFAOYSA-N
XLogP0.72
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.11
LogP ≤ 50.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-[(1-hydroxy-2-methylpropan-2-yl)amino]-1H-pyrimidin-6-one?
The IUPAC name of 5-bromo-4-[(1-hydroxy-2-methylpropan-2-yl)amino]-1H-pyrimidin-6-one (CID 136970373) is 5-bromo-4-[(1-hydroxy-2-methylpropan-2-yl)amino]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-bromo-4-[(1-hydroxy-2-methylpropan-2-yl)amino]-1H-pyrimidin-6-one?
The canonical SMILES for 5-bromo-4-[(1-hydroxy-2-methylpropan-2-yl)amino]-1H-pyrimidin-6-one is CC(C)(CO)Nc1nc[nH]c(=O)c1Br.
What is the InChIKey of 5-bromo-4-[(1-hydroxy-2-methylpropan-2-yl)amino]-1H-pyrimidin-6-one?
The InChIKey is NDRJNENVIGSWMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12BrN3O2/c1-8(2,3-13)12-6-5(9)7(14)11-4-10-6/h4,13H,3H2,1-2H3,(H2,10,11,12,14).
What are the key properties of 5-bromo-4-[(1-hydroxy-2-methylpropan-2-yl)amino]-1H-pyrimidin-6-one?
5-bromo-4-[(1-hydroxy-2-methylpropan-2-yl)amino]-1H-pyrimidin-6-one has a molecular weight of 262.11 g/mol, XLogP of 0.72, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-[(1-hydroxy-2-methylpropan-2-yl)amino]-1H-pyrimidin-6-one is sourced from PubChem (CID 136970373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).