1-(5-bromopyrimidin-2-yl)-4-(methylamino)butane-1,2-diol

C9H14BrN3O2 — CID 171891272

IUPAC1-(5-bromopyrimidin-2-yl)-4-(methylamino)butane-1,2-diol
SMILESCNCCC(O)C(O)c1ncc(Br)cn1
InChIInChI=1S/C9H14BrN3O2/c1-11-3-2-7(14)8(15)9-12-4-6(10)5-13-9/h4-5,7-8,11,14-15H,2-3H2,1H3
InChIKeyJELOWTRLRIETQQ-UHFFFAOYSA-N
MW276.13 g/mol
LogP0.24
Rot. Bonds5

About 1-(5-bromopyrimidin-2-yl)-4-(methylamino)butane-1,2-diol

1-(5-bromopyrimidin-2-yl)-4-(methylamino)butane-1,2-diol (PubChem CID 171891272) has the molecular formula C9H14BrN3O2 and a molecular weight of 276.13 g/mol. Its IUPAC name is 1-(5-bromopyrimidin-2-yl)-4-(methylamino)butane-1,2-diol.

Molecular Properties

Compound Name1-(5-bromopyrimidin-2-yl)-4-(methylamino)butane-1,2-diol
PubChem CID171891272
Molecular FormulaC9H14BrN3O2
Molecular Weight276.13 g/mol
Exact Mass275.03
IUPAC Name1-(5-bromopyrimidin-2-yl)-4-(methylamino)butane-1,2-diol
SMILESCNCCC(O)C(O)c1ncc(Br)cn1
InChIInChI=1S/C9H14BrN3O2/c1-11-3-2-7(14)8(15)9-12-4-6(10)5-13-9/h4-5,7-8,11,14-15H,2-3H2,1H3
InChIKeyJELOWTRLRIETQQ-UHFFFAOYSA-N
XLogP0.24
TPSA78.27 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.13
LogP ≤ 50.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-(5-chloro-2-pyridinyl)-4-(methylamino)butane-1,2-diol
CID 171889689
4-(5-bromopyrimidin-2-yl)-3,4-dihydroxybutanoic acid
CID 171878730
1-(5-bromo-2-chlorophenyl)-4-(methylamino)butane-1,2-diol
CID 171891291
4-(methylamino)-1-pyrazin-2-ylbutane-1,2-diol
CID 171889622
1-(6-bromo-2H-indazol-3-yl)-4-(methylamino)butane-1,2-diol
CID 171891347
1-(2-amino-3-pyridinyl)-4-(methylamino)butane-1,2-diol
CID 171889665
1-(2,6-dimethylphenyl)-4-(methylamino)butane-1,2-diol
CID 171889774
1-isoquinolin-1-yl-4-(methylamino)butane-1,2-diol
CID 171890434
4-(methylamino)-1-(2-pyrrolidin-1-ylpyrimidin-5-yl)butane-1,2-diol
CID 171891016
1-(6-chloro-5-methyl-3-pyridinyl)-4-(methylamino)butane-1,2-diol
CID 171889916
1-(5-bromopyrimidin-2-yl)ethane-1,2-diol
CID 130836897
1-(2-ethoxyphenyl)-4-(methylamino)butane-1,2-diol
CID 171890149

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromopyrimidin-2-yl)-4-(methylamino)butane-1,2-diol?
The IUPAC name of 1-(5-bromopyrimidin-2-yl)-4-(methylamino)butane-1,2-diol (CID 171891272) is 1-(5-bromopyrimidin-2-yl)-4-(methylamino)butane-1,2-diol.
What is the SMILES notation for 1-(5-bromopyrimidin-2-yl)-4-(methylamino)butane-1,2-diol?
The canonical SMILES for 1-(5-bromopyrimidin-2-yl)-4-(methylamino)butane-1,2-diol is CNCCC(O)C(O)c1ncc(Br)cn1.
What is the InChIKey of 1-(5-bromopyrimidin-2-yl)-4-(methylamino)butane-1,2-diol?
The InChIKey is JELOWTRLRIETQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14BrN3O2/c1-11-3-2-7(14)8(15)9-12-4-6(10)5-13-9/h4-5,7-8,11,14-15H,2-3H2,1H3.
What are the key properties of 1-(5-bromopyrimidin-2-yl)-4-(methylamino)butane-1,2-diol?
1-(5-bromopyrimidin-2-yl)-4-(methylamino)butane-1,2-diol has a molecular weight of 276.13 g/mol, XLogP of 0.24, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromopyrimidin-2-yl)-4-(methylamino)butane-1,2-diol is sourced from PubChem (CID 171891272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).