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

C9H14BrN3O2 — CID 136956782

IUPAC5-bromo-4-[(2-hydroxy-2-methylbutyl)amino]-1H-pyrimidin-6-one
SMILESCCC(C)(O)CNc1nc[nH]c(=O)c1Br
InChIInChI=1S/C9H14BrN3O2/c1-3-9(2,15)4-11-7-6(10)8(14)13-5-12-7/h5,15H,3-4H2,1-2H3,(H2,11,12,13,14)
InChIKeyOLUDAQNNMNKHTI-UHFFFAOYSA-N
MW276.13 g/mol
LogP1.11
Rot. Bonds4

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

5-bromo-4-[(2-hydroxy-2-methylbutyl)amino]-1H-pyrimidin-6-one (PubChem CID 136956782) has the molecular formula C9H14BrN3O2 and a molecular weight of 276.13 g/mol. Its IUPAC name is 5-bromo-4-[(2-hydroxy-2-methylbutyl)amino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-bromo-4-[(2-hydroxy-2-methylbutyl)amino]-1H-pyrimidin-6-one
PubChem CID136956782
Molecular FormulaC9H14BrN3O2
Molecular Weight276.13 g/mol
Exact Mass275.03
IUPAC Name5-bromo-4-[(2-hydroxy-2-methylbutyl)amino]-1H-pyrimidin-6-one
SMILESCCC(C)(O)CNc1nc[nH]c(=O)c1Br
InChIInChI=1S/C9H14BrN3O2/c1-3-9(2,15)4-11-7-6(10)8(14)13-5-12-7/h5,15H,3-4H2,1-2H3,(H2,11,12,13,14)
InChIKeyOLUDAQNNMNKHTI-UHFFFAOYSA-N
XLogP1.11
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.13
LogP ≤ 51.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

5-bromo-4-[(2-hydroxy-2-methylpentyl)amino]-1H-pyrimidin-6-one
CID 136819387
5-bromo-4-(3-hydroxy-3-methylpyrrolidin-1-yl)-1H-pyrimidin-6-one
CID 136869191
5-bromo-4-[(3-hydroxy-2,3-dimethylbutan-2-yl)amino]-1H-pyrimidin-6-one
CID 136870593
5-bromo-4-[(2-hydroxy-2-methylpropyl)amino]-1H-pyrimidin-6-one
CID 136956749
5-bromo-4-[(2-ethyl-2-hydroxybutyl)amino]-1H-pyrimidin-6-one
CID 136956753
4-[(2-hydroxy-2-methylbutyl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136956780
4-[(2-hydroxy-2-methylbutyl)amino]-1H-pyrimidin-6-one
CID 136956783
5-bromo-4-[(1-hydroxycyclopentyl)methylamino]-1H-pyrimidin-6-one
CID 136956797
5-bromo-4-[(2,3-dihydroxy-2-methylpropyl)amino]-1H-pyrimidin-6-one
CID 136956902
5-bromo-4-[(2-hydroxy-2,4-dimethylpentyl)amino]-1H-pyrimidin-6-one
CID 136956906
5-bromo-4-(2-hydroxybutylamino)-1H-pyrimidin-6-one
CID 136957162
5-bromo-4-[(2-hydroxy-3-methylbutyl)amino]-1H-pyrimidin-6-one
CID 136957166

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-[(2-hydroxy-2-methylbutyl)amino]-1H-pyrimidin-6-one?
The IUPAC name of 5-bromo-4-[(2-hydroxy-2-methylbutyl)amino]-1H-pyrimidin-6-one (CID 136956782) is 5-bromo-4-[(2-hydroxy-2-methylbutyl)amino]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-bromo-4-[(2-hydroxy-2-methylbutyl)amino]-1H-pyrimidin-6-one?
The canonical SMILES for 5-bromo-4-[(2-hydroxy-2-methylbutyl)amino]-1H-pyrimidin-6-one is CCC(C)(O)CNc1nc[nH]c(=O)c1Br.
What is the InChIKey of 5-bromo-4-[(2-hydroxy-2-methylbutyl)amino]-1H-pyrimidin-6-one?
The InChIKey is OLUDAQNNMNKHTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14BrN3O2/c1-3-9(2,15)4-11-7-6(10)8(14)13-5-12-7/h5,15H,3-4H2,1-2H3,(H2,11,12,13,14).
What are the key properties of 5-bromo-4-[(2-hydroxy-2-methylbutyl)amino]-1H-pyrimidin-6-one?
5-bromo-4-[(2-hydroxy-2-methylbutyl)amino]-1H-pyrimidin-6-one has a molecular weight of 276.13 g/mol, XLogP of 1.11, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-[(2-hydroxy-2-methylbutyl)amino]-1H-pyrimidin-6-one is sourced from PubChem (CID 136956782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).