3-[(5-bromopyrimidin-4-yl)amino]butan-1-ol

C8H12BrN3O — CID 80712175

IUPAC3-[(5-bromopyrimidin-4-yl)amino]butan-1-ol
SMILESCC(CCO)Nc1ncncc1Br
InChIInChI=1S/C8H12BrN3O/c1-6(2-3-13)12-8-7(9)4-10-5-11-8/h4-6,13H,2-3H2,1H3,(H,10,11,12)
InChIKeyXXCKXUJXCWIDNS-UHFFFAOYSA-N
MW246.11 g/mol
LogP1.42
Rot. Bonds4

About 3-[(5-bromopyrimidin-4-yl)amino]butan-1-ol

3-[(5-bromopyrimidin-4-yl)amino]butan-1-ol (PubChem CID 80712175) has the molecular formula C8H12BrN3O and a molecular weight of 246.11 g/mol. Its IUPAC name is 3-[(5-bromopyrimidin-4-yl)amino]butan-1-ol.

Molecular Properties

Compound Name3-[(5-bromopyrimidin-4-yl)amino]butan-1-ol
PubChem CID80712175
Molecular FormulaC8H12BrN3O
Molecular Weight246.11 g/mol
Exact Mass245.02
IUPAC Name3-[(5-bromopyrimidin-4-yl)amino]butan-1-ol
SMILESCC(CCO)Nc1ncncc1Br
InChIInChI=1S/C8H12BrN3O/c1-6(2-3-13)12-8-7(9)4-10-5-11-8/h4-6,13H,2-3H2,1H3,(H,10,11,12)
InChIKeyXXCKXUJXCWIDNS-UHFFFAOYSA-N
XLogP1.42
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.11
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-N-(5-bromopyrimidin-4-yl)butane-1,3-diamine
CID 83180764
5-bromo-N-(4-methoxybutan-2-yl)pyrimidin-4-amine
CID 66342606
5-bromo-N-(4-methylsulfanylbutan-2-yl)pyrimidin-4-amine
CID 115714993
3-[(5-bromopyrimidin-4-yl)amino]-2-methylbutan-1-ol
CID 115715016
2-[(5-bromopyrimidin-4-yl)amino]-3-methylbutan-1-ol
CID 79248958
3-[(5-bromo-2-methylpyrimidin-4-yl)amino]butan-1-ol
CID 131183416
2-[(5-bromopyrimidin-4-yl)amino]propanoic acid
CID 83843664
(3R)-3-[(3-bromo-2-pyridinyl)amino]butan-1-ol
CID 131182775
2-[(5-bromopyrimidin-4-yl)amino]butan-1-ol
CID 22024679
5-bromo-N-(1-phenylpropan-2-yl)pyrimidin-4-amine
CID 66340366
3-[(3-bromo-4-pyridinyl)amino]butan-1-ol
CID 104777212
3-[[5-bromo-2-(propylamino)pyrimidin-4-yl]amino]butan-1-ol
CID 83179478

Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromopyrimidin-4-yl)amino]butan-1-ol?
The IUPAC name of 3-[(5-bromopyrimidin-4-yl)amino]butan-1-ol (CID 80712175) is 3-[(5-bromopyrimidin-4-yl)amino]butan-1-ol.
What is the SMILES notation for 3-[(5-bromopyrimidin-4-yl)amino]butan-1-ol?
The canonical SMILES for 3-[(5-bromopyrimidin-4-yl)amino]butan-1-ol is CC(CCO)Nc1ncncc1Br.
What is the InChIKey of 3-[(5-bromopyrimidin-4-yl)amino]butan-1-ol?
The InChIKey is XXCKXUJXCWIDNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12BrN3O/c1-6(2-3-13)12-8-7(9)4-10-5-11-8/h4-6,13H,2-3H2,1H3,(H,10,11,12).
What are the key properties of 3-[(5-bromopyrimidin-4-yl)amino]butan-1-ol?
3-[(5-bromopyrimidin-4-yl)amino]butan-1-ol has a molecular weight of 246.11 g/mol, XLogP of 1.42, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromopyrimidin-4-yl)amino]butan-1-ol is sourced from PubChem (CID 80712175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).