3-amino-4-[(5-bromopyrimidin-2-yl)amino]butan-2-ol

C8H13BrN4O — CID 64541504

IUPAC3-amino-4-[(5-bromopyrimidin-2-yl)amino]butan-2-ol
SMILESCC(O)C(N)CNc1ncc(Br)cn1
InChIInChI=1S/C8H13BrN4O/c1-5(14)7(10)4-13-8-11-2-6(9)3-12-8/h2-3,5,7,14H,4,10H2,1H3,(H,11,12,13)
InChIKeyPEMYSAXXVIMXID-UHFFFAOYSA-N
MW261.12 g/mol
LogP0.36
Rot. Bonds4

About 3-amino-4-[(5-bromopyrimidin-2-yl)amino]butan-2-ol

3-amino-4-[(5-bromopyrimidin-2-yl)amino]butan-2-ol (PubChem CID 64541504) has the molecular formula C8H13BrN4O and a molecular weight of 261.12 g/mol. Its IUPAC name is 3-amino-4-[(5-bromopyrimidin-2-yl)amino]butan-2-ol.

Molecular Properties

Compound Name3-amino-4-[(5-bromopyrimidin-2-yl)amino]butan-2-ol
PubChem CID64541504
Molecular FormulaC8H13BrN4O
Molecular Weight261.12 g/mol
Exact Mass260.03
IUPAC Name3-amino-4-[(5-bromopyrimidin-2-yl)amino]butan-2-ol
SMILESCC(O)C(N)CNc1ncc(Br)cn1
InChIInChI=1S/C8H13BrN4O/c1-5(14)7(10)4-13-8-11-2-6(9)3-12-8/h2-3,5,7,14H,4,10H2,1H3,(H,11,12,13)
InChIKeyPEMYSAXXVIMXID-UHFFFAOYSA-N
XLogP0.36
TPSA84.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.12
LogP ≤ 50.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[(5-bromopyrimidin-2-yl)amino]butan-2-ol?
The IUPAC name of 3-amino-4-[(5-bromopyrimidin-2-yl)amino]butan-2-ol (CID 64541504) is 3-amino-4-[(5-bromopyrimidin-2-yl)amino]butan-2-ol.
What is the SMILES notation for 3-amino-4-[(5-bromopyrimidin-2-yl)amino]butan-2-ol?
The canonical SMILES for 3-amino-4-[(5-bromopyrimidin-2-yl)amino]butan-2-ol is CC(O)C(N)CNc1ncc(Br)cn1.
What is the InChIKey of 3-amino-4-[(5-bromopyrimidin-2-yl)amino]butan-2-ol?
The InChIKey is PEMYSAXXVIMXID-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13BrN4O/c1-5(14)7(10)4-13-8-11-2-6(9)3-12-8/h2-3,5,7,14H,4,10H2,1H3,(H,11,12,13).
What are the key properties of 3-amino-4-[(5-bromopyrimidin-2-yl)amino]butan-2-ol?
3-amino-4-[(5-bromopyrimidin-2-yl)amino]butan-2-ol has a molecular weight of 261.12 g/mol, XLogP of 0.36, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[(5-bromopyrimidin-2-yl)amino]butan-2-ol is sourced from PubChem (CID 64541504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).