5-bromo-4-(2-hydroxybutylamino)-1H-pyrimidin-6-one

C8H12BrN3O2 — CID 136957162

IUPAC5-bromo-4-(2-hydroxybutylamino)-1H-pyrimidin-6-one
SMILESCCC(O)CNc1nc[nH]c(=O)c1Br
InChIInChI=1S/C8H12BrN3O2/c1-2-5(13)3-10-7-6(9)8(14)12-4-11-7/h4-5,13H,2-3H2,1H3,(H2,10,11,12,14)
InChIKeyOYJJDQHFIBXLOB-UHFFFAOYSA-N
MW262.11 g/mol
LogP0.72
Rot. Bonds4

About 5-bromo-4-(2-hydroxybutylamino)-1H-pyrimidin-6-one

5-bromo-4-(2-hydroxybutylamino)-1H-pyrimidin-6-one (PubChem CID 136957162) has the molecular formula C8H12BrN3O2 and a molecular weight of 262.11 g/mol. Its IUPAC name is 5-bromo-4-(2-hydroxybutylamino)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-bromo-4-(2-hydroxybutylamino)-1H-pyrimidin-6-one
PubChem CID136957162
Molecular FormulaC8H12BrN3O2
Molecular Weight262.11 g/mol
Exact Mass261.01
IUPAC Name5-bromo-4-(2-hydroxybutylamino)-1H-pyrimidin-6-one
SMILESCCC(O)CNc1nc[nH]c(=O)c1Br
InChIInChI=1S/C8H12BrN3O2/c1-2-5(13)3-10-7-6(9)8(14)12-4-11-7/h4-5,13H,2-3H2,1H3,(H2,10,11,12,14)
InChIKeyOYJJDQHFIBXLOB-UHFFFAOYSA-N
XLogP0.72
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
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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Related Compounds

5-bromo-4-[(3,3,3-trifluoro-2-hydroxypropyl)amino]-1H-pyrimidin-6-one
CID 136790770
5-bromo-4-[(3,3-difluoro-2-hydroxypropyl)amino]-1H-pyrimidin-6-one
CID 136790781
5-bromo-4-[(2-hydroxy-4,4-dimethylpentyl)amino]-1H-pyrimidin-6-one
CID 136703829
5-bromo-4-[(2-hydroxy-4-methylpentyl)amino]-1H-pyrimidin-6-one
CID 136703838
5-bromo-4-(3,4-dihydroxypyrrolidin-1-yl)-1H-pyrimidin-6-one
CID 136766523
5-bromo-4-(4-hydroxybutylamino)-1H-pyrimidin-6-one
CID 136772475
5-bromo-4-[(3-hydroxy-4-methoxybutyl)amino]-1H-pyrimidin-6-one
CID 136805767
5-bromo-4-[(3S)-3-hydroxypiperidin-1-yl]-1H-pyrimidin-6-one
CID 136811794
5-bromo-4-[(3-ethyl-2-hydroxypentyl)amino]-1H-pyrimidin-6-one
CID 136817759
5-bromo-4-(2-methoxypropylamino)-1H-pyrimidin-6-one
CID 136820298
3-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)amino]-2-hydroxypropanamide
CID 136849662
5-bromo-4-(2,3-dimethoxypropylamino)-1H-pyrimidin-6-one
CID 136852198

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-(2-hydroxybutylamino)-1H-pyrimidin-6-one?
The IUPAC name of 5-bromo-4-(2-hydroxybutylamino)-1H-pyrimidin-6-one (CID 136957162) is 5-bromo-4-(2-hydroxybutylamino)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-bromo-4-(2-hydroxybutylamino)-1H-pyrimidin-6-one?
The canonical SMILES for 5-bromo-4-(2-hydroxybutylamino)-1H-pyrimidin-6-one is CCC(O)CNc1nc[nH]c(=O)c1Br.
What is the InChIKey of 5-bromo-4-(2-hydroxybutylamino)-1H-pyrimidin-6-one?
The InChIKey is OYJJDQHFIBXLOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12BrN3O2/c1-2-5(13)3-10-7-6(9)8(14)12-4-11-7/h4-5,13H,2-3H2,1H3,(H2,10,11,12,14).
What are the key properties of 5-bromo-4-(2-hydroxybutylamino)-1H-pyrimidin-6-one?
5-bromo-4-(2-hydroxybutylamino)-1H-pyrimidin-6-one has a molecular weight of 262.11 g/mol, XLogP of 0.72, 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-hydroxybutylamino)-1H-pyrimidin-6-one is sourced from PubChem (CID 136957162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).