(2S)-2-[(5-bromopyrimidin-2-yl)amino]-2-phenylethanol

C12H12BrN3O — CID 95179696

IUPAC(2S)-2-[(5-bromopyrimidin-2-yl)amino]-2-phenylethanol
SMILESOC[C@@H](Nc1ncc(Br)cn1)c1ccccc1
InChIInChI=1S/C12H12BrN3O/c13-10-6-14-12(15-7-10)16-11(8-17)9-4-2-1-3-5-9/h1-7,11,17H,8H2,(H,14,15,16)/t11-/m1/s1
InChIKeyIHMKIIVWOZPYKE-LLVKDONJSA-N
MW294.15 g/mol
LogP2.38
Rot. Bonds4

About (2S)-2-[(5-bromopyrimidin-2-yl)amino]-2-phenylethanol

(2S)-2-[(5-bromopyrimidin-2-yl)amino]-2-phenylethanol (PubChem CID 95179696) has the molecular formula C12H12BrN3O and a molecular weight of 294.15 g/mol. Its IUPAC name is (2S)-2-[(5-bromopyrimidin-2-yl)amino]-2-phenylethanol.

Molecular Properties

Compound Name(2S)-2-[(5-bromopyrimidin-2-yl)amino]-2-phenylethanol
PubChem CID95179696
Molecular FormulaC12H12BrN3O
Molecular Weight294.15 g/mol
Exact Mass293.02
IUPAC Name(2S)-2-[(5-bromopyrimidin-2-yl)amino]-2-phenylethanol
SMILESOC[C@@H](Nc1ncc(Br)cn1)c1ccccc1
InChIInChI=1S/C12H12BrN3O/c13-10-6-14-12(15-7-10)16-11(8-17)9-4-2-1-3-5-9/h1-7,11,17H,8H2,(H,14,15,16)/t11-/m1/s1
InChIKeyIHMKIIVWOZPYKE-LLVKDONJSA-N
XLogP2.38
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.15
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-benzhydryl-5-bromopyrimidin-2-amine
CID 63874353
(2S)-2-(2-bromoanilino)-2-phenylethanol
CID 135041919
(2S)-2-[(4-amino-5-nitropyrimidin-2-yl)amino]-2-phenylethanol
CID 95346615
2-phenyl-2-(pyrazin-2-ylamino)ethanol
CID 63183280
2-[(4-methoxypyrimidin-2-yl)amino]-2-phenylethanol
CID 112689970
2-[(5-chloro-2-pyridinyl)amino]-2-phenylethanol
CID 55159998
(2R)-2-[(5-chloro-2-methylpyrimidin-4-yl)amino]-2-phenylethanol
CID 135104502
2-[[4-ethoxy-6-(methylamino)-1,3,5-triazin-2-yl]amino]-2-phenylethanol
CID 80812514
2-[(6-methyl-2-pyridinyl)amino]-2-phenylethanol
CID 63183355
2-[(6-amino-2-pyridinyl)amino]-2-phenylethanol
CID 80647264
2-(hydroxyamino)-2-phenylethanol
CID 12782000
(2R)-2-[(5-bromopyrimidin-2-yl)amino]-3-phenylpropanamide
CID 97327412

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(5-bromopyrimidin-2-yl)amino]-2-phenylethanol?
The IUPAC name of (2S)-2-[(5-bromopyrimidin-2-yl)amino]-2-phenylethanol (CID 95179696) is (2S)-2-[(5-bromopyrimidin-2-yl)amino]-2-phenylethanol.
What is the SMILES notation for (2S)-2-[(5-bromopyrimidin-2-yl)amino]-2-phenylethanol?
The canonical SMILES for (2S)-2-[(5-bromopyrimidin-2-yl)amino]-2-phenylethanol is OC[C@@H](Nc1ncc(Br)cn1)c1ccccc1.
What is the InChIKey of (2S)-2-[(5-bromopyrimidin-2-yl)amino]-2-phenylethanol?
The InChIKey is IHMKIIVWOZPYKE-LLVKDONJSA-N. The full InChI is InChI=1S/C12H12BrN3O/c13-10-6-14-12(15-7-10)16-11(8-17)9-4-2-1-3-5-9/h1-7,11,17H,8H2,(H,14,15,16)/t11-/m1/s1.
What are the key properties of (2S)-2-[(5-bromopyrimidin-2-yl)amino]-2-phenylethanol?
(2S)-2-[(5-bromopyrimidin-2-yl)amino]-2-phenylethanol has a molecular weight of 294.15 g/mol, XLogP of 2.38, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(5-bromopyrimidin-2-yl)amino]-2-phenylethanol is sourced from PubChem (CID 95179696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).