(2S)-1-[(5-bromopyrimidin-4-yl)-methylamino]propan-2-ol

C8H12BrN3O — CID 131203459

IUPAC(2S)-1-[(5-bromopyrimidin-4-yl)-methylamino]propan-2-ol
SMILESC[C@H](O)CN(C)c1ncncc1Br
InChIInChI=1S/C8H12BrN3O/c1-6(13)4-12(2)8-7(9)3-10-5-11-8/h3,5-6,13H,4H2,1-2H3/t6-/m0/s1
InChIKeyJKYXSVCNFSARNG-LURJTMIESA-N
MW246.11 g/mol
LogP1.06
Rot. Bonds3

About (2S)-1-[(5-bromopyrimidin-4-yl)-methylamino]propan-2-ol

(2S)-1-[(5-bromopyrimidin-4-yl)-methylamino]propan-2-ol (PubChem CID 131203459) has the molecular formula C8H12BrN3O and a molecular weight of 246.11 g/mol. Its IUPAC name is (2S)-1-[(5-bromopyrimidin-4-yl)-methylamino]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[(5-bromopyrimidin-4-yl)-methylamino]propan-2-ol
PubChem CID131203459
Molecular FormulaC8H12BrN3O
Molecular Weight246.11 g/mol
Exact Mass245.02
IUPAC Name(2S)-1-[(5-bromopyrimidin-4-yl)-methylamino]propan-2-ol
SMILESC[C@H](O)CN(C)c1ncncc1Br
InChIInChI=1S/C8H12BrN3O/c1-6(13)4-12(2)8-7(9)3-10-5-11-8/h3,5-6,13H,4H2,1-2H3/t6-/m0/s1
InChIKeyJKYXSVCNFSARNG-LURJTMIESA-N
XLogP1.06
TPSA49.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.11
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(5-bromopyrimidin-4-yl)-methylamino]propan-2-ol?
The IUPAC name of (2S)-1-[(5-bromopyrimidin-4-yl)-methylamino]propan-2-ol (CID 131203459) is (2S)-1-[(5-bromopyrimidin-4-yl)-methylamino]propan-2-ol.
What is the SMILES notation for (2S)-1-[(5-bromopyrimidin-4-yl)-methylamino]propan-2-ol?
The canonical SMILES for (2S)-1-[(5-bromopyrimidin-4-yl)-methylamino]propan-2-ol is C[C@H](O)CN(C)c1ncncc1Br.
What is the InChIKey of (2S)-1-[(5-bromopyrimidin-4-yl)-methylamino]propan-2-ol?
The InChIKey is JKYXSVCNFSARNG-LURJTMIESA-N. The full InChI is InChI=1S/C8H12BrN3O/c1-6(13)4-12(2)8-7(9)3-10-5-11-8/h3,5-6,13H,4H2,1-2H3/t6-/m0/s1.
What are the key properties of (2S)-1-[(5-bromopyrimidin-4-yl)-methylamino]propan-2-ol?
(2S)-1-[(5-bromopyrimidin-4-yl)-methylamino]propan-2-ol has a molecular weight of 246.11 g/mol, XLogP of 1.06, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(5-bromopyrimidin-4-yl)-methylamino]propan-2-ol is sourced from PubChem (CID 131203459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).